(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-2-(4-CHLORO)PHENYL ACETATE

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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 GHQOQBXQJYBIIP-UHFFFAOYSA-N
Smiles CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(C(=O)OCCO)c3ccc(Cl)cc3)[N+](=O)[O-]
InChI
InChI=1S/C23H27Cl2N5O5/c1-3-28(13-16-4-9-20(25)26-12-16)22-19(30(33)34)14-29(15-27(22)2)21(23(32)35-11-10-31)17-5-7-18(24)8-6-17/h4-9,12,21,31H,3,10-11,13-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27Cl2N5O5
Molecular Weight 524.4
AlogP 3.89
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 114.96
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2253201
PubChem 71469564
CONTENTS