2-CHLORO-4-ISOPROPYLAMINO-6-(P-FLUOROBENZYLAMINO)-1,3,5-TRIAZINE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ODGFTFDGWXJIJN-UHFFFAOYSA-N
Smiles CC(C)Nc1nc(Cl)nc(NCc2ccc(F)cc2)n1
InChI
InChI=1S/C13H15ClFN5/c1-8(2)17-13-19-11(14)18-12(20-13)16-7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15ClFN5
Molecular Weight 295.74
AlogP 3.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 62.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-curative) Puccinia triticina 100.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-preventative) Puccinia triticina 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-preventative) Blumeria graminis f. sp. tritici 70.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 50.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Uromyces viciae-fabae assessed as inhibition of mycelia growth at 100 ppm Uromyces viciae-fabae None
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelia growth at 200 ppm Phytophthora infestans None
Fungicidal activity against Zymoseptoria tritici assessed as inhibition of mycelia growth at 100 ppm Zymoseptoria tritici None
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelia growth at 2 ppm Botryotinia fuckeliana None
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelia growth at 2 ppm Fusarium graminearum None
Fungicidal activity against Alternaria solani assessed as inhibition of mycelia growth at 2 ppm Alternaria solani None
Fungicidal activity against Pythium dissimile assessed as inhibition of mycelia growth at 2 ppm Pythium dissimile None
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Digitaria sanguinalis 70.0 %
Herbicidal activity against Stellaria media assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Stellaria media 90.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Lolium perenne 30.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Amaranthus retroflexus 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Digitaria sanguinalis 0.0 %
Herbicidal activity against Stellaria media assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Stellaria media 90.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Lolium perenne 50.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Amaranthus retroflexus 100.0 %
Herbicidal activity against Poa annua assessed as growth inhibition at 32 ppm by 96-well plate test Poa annua 0.0 %
Herbicidal activity against Arabidopsis thaliana assessed as growth inhibition at 10 ppm by 96-well plate test Arabidopsis thaliana 99.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test Echinochloa crus-galli 75.7 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test Brassica napus 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test Echinochloa crus-galli 2.1 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test Brassica napus 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality at 1000 ppm by artificial diet assay Plutella xylostella None
Insecticidal activity against Lepidoptera Heliothis virescens (tobacco budworm) assessed as mortality at 1000 ppm by leaf-disk assay Heliothis virescens None
Insecticidal activity against Aphididae (aphids) assessed as mortality at 1000 ppm by leaf-disk assay Aphididae None
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat preventative) Phaeosphaeria nodorum 0.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat-curative) Puccinia triticina 20.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat-preventative) Puccinia triticina 0.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 0.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat preventative) Phaeosphaeria nodorum 20.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-curative) Puccinia triticina 100.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-preventative) Puccinia triticina 20.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-preventative) Blumeria graminis f. sp. tritici 20.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 20.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat preventative) Phaeosphaeria nodorum 70.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228787
PubChem 56654218
CONTENTS