6-((3AR,5R,6S,6AR)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[2,3-D][1,3]DIOXOL-5-YL)-1-(4-BROMOBENZYL)-3-(4-CHLORO-3-METHYLPHENYL)DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE

/static/temp/default.svg Search structure
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 HJKPIOYMHJPSSW-ZVGZIQSMSA-N
Smiles Cc1cc(ccc1Cl)N2C(=O)CC([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc5ccccc5)N(Cc6ccc(Br)cc6)C2=O
InChI
InChI=1S/C32H32BrClN2O6/c1-19-15-23(13-14-24(19)34)36-26(37)16-25(35(31(36)38)17-20-9-11-22(33)12-10-20)27-28(39-18-21-7-5-4-6-8-21)29-30(40-27)42-32(2,3)41-29/h4-15,25,27-30H,16-18H2,1-3H3/t25?,27-,28+,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H32BrClN2O6
Molecular Weight 655.96
AlogP 5.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 77.54
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2259904
PubChem 76315546
CONTENTS