4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine

• ChemBase ID: 226256
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)Nc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)Nc1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C17H17N5/c1-10-6-7-18-16(19-10)22-17-20-11(2)14-8-12-4-3-5-13(12)9-15(14)21-17/h6-9H,3-5H2,1-2H3,(H,18,19,20,21,22)
• InChIKey: NBZUKDXZAPKNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}pyrimidin-2-amine

Database IDs

• PubChem SID: 164282166
• PubChem CID: 16459603

CALCULATED PROPERTIES

• Acid pKa: 7.2406397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5572698
• LogD (pH = 7.4): 3.1964526
• Log P: 3.569476
• Molar Refractivity: 85.9072 cm^3
• Polarizability: 33.163963 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds