2-methyl-3-phenethyl-3H-pyrimidin-4-one   Click here for help

GtoPdb Ligand ID: 713

Synonyms: compound 2H [PMID: 15863312] [1]
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 34.14
Molecular weight 352.16
XLogP 4.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1c(C)[nH]c(=C2C=CC=CC2=O)n(c1=O)CCc1ccccc1F
Isomeric SMILES CCc1c(C)[nH]/c(=C\2/C=CC=CC2=O)/n(c1=O)CCc1ccccc1F
InChI InChI=1S/C21H21FN2O2/c1-3-16-14(2)23-20(17-9-5-7-11-19(17)25)24(21(16)26)13-12-15-8-4-6-10-18(15)22/h4-11,23H,3,12-13H2,1-2H3/b20-17+
InChI Key FYHAHJQDCZYGNJ-LVZFUZTISA-N
References
1. Shcherbakova I, Huang G, Geoffroy OJ, Nair SK, Swierczek K, Balandrin MF, Fox J, Heaton WL, Conklin RL. (2005)
Design, new synthesis, and calcilytic activity of substituted 3H-pyrimidin-4-ones.
Bioorg Med Chem Lett, 15 (10): 2537-40. [PMID:15863312]