4-(ANTHRACEN-9-YL)-5-BENZOYL-6-METHYL-3,4-DIHYDROPYRIMIDIN-2(1H)-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 BTFRGXHKRQPWIG-UHFFFAOYSA-N
Smiles CC1=C(C(NC(=O)N1)c2c3ccccc3cc4ccccc24)C(=O)c5ccccc5
InChI
InChI=1S/C26H20N2O2/c1-16-22(25(29)17-9-3-2-4-10-17)24(28-26(30)27-16)23-20-13-7-5-11-18(20)15-19-12-6-8-14-21(19)23/h2-15,24H,1H3,(H2,27,28,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N2O2
Molecular Weight 392.45
AlogP 4.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2238488
PubChem 76333583
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