4-(4-(DIMETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE

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Molecule Category Free-form
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 ZXFOVFLQAQOPJT-UHFFFAOYSA-N
Smiles CN(C)c1nc(Nc2ccc(cc2)C#N)nc(OC3=CC(=O)N(C)c4ccccc34)n1
InChI
InChI=1S/C22H19N7O2/c1-28(2)21-25-20(24-15-10-8-14(13-23)9-11-15)26-22(27-21)31-18-12-19(30)29(3)17-7-5-4-6-16(17)18/h4-12H,1-3H3,(H,24,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19N7O2
Molecular Weight 413.43
AlogP 3.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 107.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2238383
PubChem 71597920
CONTENTS