3-(2-((PIPERIDIN-1-YL)METHYLAMINO)-6-(4-BROMOPHENYL)PYRIMIDIN-4-YL)-6-BROMO-2H-CHROMEN-2-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 SBDFCHKXPCHJQX-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)c2cc(nc(NCN3CCCCC3)n2)C4=Cc5cc(Br)ccc5OC4=O
InChI
InChI=1S/C25H22Br2N4O2/c26-18-6-4-16(5-7-18)21-14-22(30-25(29-21)28-15-31-10-2-1-3-11-31)20-13-17-12-19(27)8-9-23(17)33-24(20)32/h4-9,12-14H,1-3,10-11,15H2,(H,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22Br2N4O2
Molecular Weight 570.28
AlogP 6.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 67.34
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2238126
PubChem 76319083
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