2-(pyridin-3-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 268809
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)c1cnccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1cccnc1
• InChI: InChI=1S/C12H11N3O/c16-12-9-4-1-5-10(9)14-11(15-12)8-3-2-6-13-7-8/h2-3,6-7H,1,4-5H2,(H,14,15,16)
• InChIKey: NKDKRVBYBUMYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-(pyridin-3-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD14653754
• PubChem SID: 164324719
• PubChem CID: 47003421

CALCULATED PROPERTIES

• Acid pKa: 11.262974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7821199
• LogD (pH = 7.4): 0.78376335
• Log P: 0.78383774
• Molar Refractivity: 60.7613 cm^3
• Polarizability: 22.546396 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%