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

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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 FWRTVELYUCLIGC-UHFFFAOYSA-N
Smiles CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(Cc3ccc(O)cc3)C(=O)OCCO)[N+](=O)[O-]
InChI
InChI=1S/C24H30ClN5O6/c1-3-28(14-18-6-9-22(25)26-13-18)23-21(30(34)35)15-29(16-27(23)2)20(24(33)36-11-10-31)12-17-4-7-19(32)8-5-17/h4-9,13,20,31-32H,3,10-12,14-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30ClN5O6
Molecular Weight 519.98
AlogP 3.31
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 135.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2253202
PubChem 71469565
CONTENTS