2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

• ChemBase ID: 188124
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(nc(cc(n1)COC)O)Nc1nc2c(c(n1)C)ccc(c2)C
• Canonical SMILES: COCc1nc(nc(c1)O)Nc1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H17N5O2/c1-9-4-5-12-10(2)17-15(19-13(12)6-9)21-16-18-11(8-23-3)7-14(22)20-16/h4-7H,8H2,1-3H3,(H2,17,18,19,20,21,22)
• InChIKey: JXCCZEPRYGNWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(methoxymethyl)pyrimidin-4-ol

Database IDs

• PubChem SID: 164244034
• PubChem CID: 653468

CALCULATED PROPERTIES

• Acid pKa: 6.3924065
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.1369987
• LogD (pH = 7.4): 2.2397566
• Log P: 3.1919825
• Molar Refractivity: 86.815 cm^3
• Polarizability: 33.490543 Å^3
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds