2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol

• ChemBase ID: 194101
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc(c(c(n1)O)C(CCC)C)O)Nc1nc(c2c(n1)ccc(c2)C)C
• Canonical SMILES: CCCC(c1c(O)nc(nc1O)Nc1nc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-6-11(3)15-16(25)22-19(23-17(15)26)24-18-20-12(4)13-9-10(2)7-8-14(13)21-18/h7-9,11H,5-6H2,1-4H3,(H3,20,21,22,23,24,25,26)
• InChIKey: KFESFABTPCUDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-[(4,6-dimethylquinazolin-2-yl)amino]-5-(pentan-2-yl)pyrimidine-4,6-diol

Database IDs

• PubChem SID: 164250011
• PubChem CID: 3735009

CALCULATED PROPERTIES

• Acid pKa: 7.0506897
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.6468816
• LogD (pH = 7.4): 5.172947
• Log P: 5.6597724
• Molar Refractivity: 101.4573 cm^3
• Polarizability: 38.857788 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds