(E)-1-(6'-HYDROXY-1',3'-DIMETHYL-1',2',3',4'-TETRAHYDRO-2',4'-DIOXOPYRIMIDIN-5'-YL)-3-[-P-{(1''-(P-METHOXYPHENYL)-1H-1'',2'',3''-TRIAZOL-4''-YL)METHOXY}PHENYL]-PROP-2-ENE-1-ONE

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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 NVBBWZFOMLKCRS-AWNIVKPZSA-N
Smiles COc1ccc(cc1)n2cc(COc3ccc(\C=C\C(=O)C4=C(O)N(C)C(=O)N(C)C4=O)cc3)nn2
InChI
InChI=1S/C25H23N5O6/c1-28-23(32)22(24(33)29(2)25(28)34)21(31)13-6-16-4-9-20(10-5-16)36-15-17-14-30(27-26-17)18-7-11-19(35-3)12-8-18/h4-14,32H,15H2,1-3H3/b13-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23N5O6
Molecular Weight 489.48
AlogP 3.19
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 127.08
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2281906
CONTENTS