2-[(4,7-dimethylquinazolin-2-yl)amino]-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 191916
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1c([nH]c2c(c1=O)CCC2)Nc1nc2c(c(n1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)Nc1nc(=O)c2c([nH]1)CCC2
• InChI: InChI=1S/C17H17N5O/c1-9-6-7-11-10(2)18-16(20-14(11)8-9)22-17-19-13-5-3-4-12(13)15(23)21-17/h6-8H,3-5H2,1-2H3,(H2,18,19,20,21,22,23)
• InChIKey: KXUDJOZXXYRQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-1H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

Database IDs

• PubChem SID: 164247826
• PubChem CID: 707171

CALCULATED PROPERTIES

• Acid pKa: 8.278678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4882643
• LogD (pH = 7.4): 2.440526
• Log P: 2.4894257
• Molar Refractivity: 89.5007 cm^3
• Polarizability: 33.837933 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds