4-{4-[2-AMINO-6-(2-BROMO-PHENYL)-PYRIMIDIN-4-YL]-PHENYLAMINO}-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 FTRURMZGHLPCOY-UHFFFAOYSA-N
Smiles Nc1nc(cc(n1)c2ccccc2Br)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3
InChI
InChI=1S/C25H17BrN4O2/c26-19-7-3-1-5-17(19)21-13-20(29-25(27)30-21)15-9-11-16(12-10-15)28-22-14-24(31)32-23-8-4-2-6-18(22)23/h1-14,28H,(H2,27,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H17BrN4O2
Molecular Weight 485.33
AlogP 5.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 90.13
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2282534
PubChem 76312724
CONTENTS