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

• ChemBase ID: 271429
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ncccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccccn1
• InChI: InChI=1S/C12H11N3O/c16-12-8-4-3-6-9(8)14-11(15-12)10-5-1-2-7-13-10/h1-2,5,7H,3-4,6H2,(H,14,15,16)
• InChIKey: ZNIZXJGXUOXDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407807
• PubChem SID: 164327339
• PubChem CID: 50990313

CALCULATED PROPERTIES

• Acid pKa: 11.003351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1690542
• LogD (pH = 7.4): 1.1695842
• Log P: 1.1696881
• Molar Refractivity: 60.3893 cm^3
• Polarizability: 22.55008 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%