6-METHYL-4-[2-(METHYLTHIO)-1-(PHENYLAMINO)-1H-IMIDAZOL-5-YL]-2-OXO-N-(PYRIDIN-2-YL)-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXAMIDE

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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 XCOZLOCLLYUCKX-UHFFFAOYSA-N
Smiles CSc1ncc(C2NC(=O)NC(=C2C(=O)Nc3ccccn3)C)n1Nc4ccccc4
InChI
InChI=1S/C21H21N7O2S/c1-13-17(19(29)25-16-10-6-7-11-22-16)18(26-20(30)24-13)15-12-23-21(31-2)28(15)27-14-8-4-3-5-9-14/h3-12,18,27H,1-2H3,(H,22,25,29)(H2,24,26,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N7O2S
Molecular Weight 435.5
AlogP 2.34
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 138.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2234742
PubChem 71494918
CONTENTS