N-BENZYL-4,6-DIMETHYL-1,3,5-TRIAZIN-2-AMINE

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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 CMYGNJMNDOBEMU-UHFFFAOYSA-N
Smiles Cc1nc(C)nc(NCc2ccccc2)n1
InChI
InChI=1S/C12H14N4/c1-9-14-10(2)16-12(15-9)13-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,13,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N4
Molecular Weight 214.27
AlogP 1.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method Spinacia oleracea 64565.42 nM
Pre-emergence herbicidal activity against Rotala indica at 800 g a.i./10a measured after 3 weeks by paddy application test Rotala indica 1.0 %
Pre-emergence herbicidal activity against Monochoria vaginalis at 800 g a.i./10a measured after 3 weeks by paddy application test Monochoria vaginalis 6.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 800 g a.i./10a measured after 3 weeks by paddy application test Schoenoplectiella juncoides 0.0 %
Pre-emergence herbicidal activity against Echinochloa oryzicola at 800 g a.i./10a measured after 3 weeks by paddy application test Echinochloa oryzicola 3.0 %
Post-emergence herbicidal activity against Persicaria longiseta at 400 g a.i./10a measured after 3 weeks by foliar application test Persicaria longiseta 0.0 %
Post-emergence herbicidal activity against Chenopodium album at 400 g a.i./10a measured after 3 weeks by foliar application test Chenopodium album 0.0 %
Post-emergence herbicidal activity against Digitaria ciliaris at 400 g a.i./10a measured after 3 weeks by foliar application test Digitaria ciliaris 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 400 g a.i./10a measured after 3 weeks by foliar application test Echinochloa crus-galli var. crus-galli 0.0 %
Pre-emergence herbicidal activity against Chenopodium album at 800 g a.i./10a measured after 3 weeks by soil application test Chenopodium album 0.0 %
Pre-emergence herbicidal activity against Digitaria ciliaris at 800 g a.i./10a measured after 3 weeks by soil application test Digitaria ciliaris 0.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli var. crus-galli at 800 g a.i./10a measured after 3 weeks by soil application test Echinochloa crus-galli var. crus-galli 0.0 %
Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release Spinacia oleracea 63095.73 nM
Herbicidal activity against Chenopodium album assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test Chenopodium album 51.0 %
Herbicidal activity against Stellaria media assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test Stellaria media None
Herbicidal activity against Digitaria ciliaris assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test Digitaria ciliaris 1.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 400 g/10 acre measured after 3 weeks by post-emergence/foliar application test Echinochloa crus-galli 1.0 %
Herbicidal activity against Chenopodium album assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test Chenopodium album 0.0 %
Herbicidal activity against Stellaria media assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test Stellaria media 0.0 %
Herbicidal activity against Digitaria ciliaris assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test Digitaria ciliaris 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/field application test Echinochloa crus-galli 0.0 %
Herbicidal activity against Rotala indica assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Rotala indica 1.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Monochoria vaginalis assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Monochoria vaginalis 100.0 %
Herbicidal activity against Echinochloa oryzicola assessed as killing at 800 g/10 acre measured after 3 weeks by pre-emergence/paddy application test Echinochloa oryzicola 51.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269429
PubChem 76330472
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