(Z)-(+)-4-[[(6-CHLORO-3-PYRIDINYL)METHYL]ETHYLAMINO]-1-(1-PHENYL)ETHYL-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDINE

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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 GSLCCWKXRCGUBW-UHFFFAOYSA-N
Smiles CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C)c3ccccc3)[N+](=O)[O-]
InChI
InChI=1S/C21H26ClN5O2/c1-4-25(13-17-10-11-20(22)23-12-17)21-19(27(28)29)14-26(15-24(21)3)16(2)18-8-6-5-7-9-18/h5-12,16H,4,13-15H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26ClN5O2
Molecular Weight 415.92
AlogP 4.3
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 68.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2251834
PubChem 76308259
CONTENTS