(+)-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-METHYLPENTANATE

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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 ZKVKOYBTZAXUCP-UHFFFAOYSA-N
Smiles CCC(C)C(N1CN(C)C(=C(C1)[N+](=O)[O-])N(CC)Cc2ccc(Cl)nc2)C(=O)OCCO
InChI
InChI=1S/C21H32ClN5O5/c1-5-15(3)19(21(29)32-10-9-28)26-13-17(27(30)31)20(24(4)14-26)25(6-2)12-16-7-8-18(22)23-11-16/h7-8,11,15,19,28H,5-6,9-10,12-14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32ClN5O5
Molecular Weight 469.96
AlogP 3.29
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 114.96
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2253198
PubChem 71469561
CONTENTS