2-[(4,8-dimethylquinazolin-2-yl)amino]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 226024
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)Nc1nc2c(c(n1)C)cccc2C
• Canonical SMILES: CC(c1cc(=O)[nH]c(n1)Nc1nc(C)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C17H19N5O/c1-9(2)13-8-14(23)20-17(19-13)22-16-18-11(4)12-7-5-6-10(3)15(12)21-16/h5-9H,1-4H3,(H2,18,19,20,21,22,23)
• InChIKey: LZRAVVQZJWSWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,8-dimethylquinazolin-2-yl)amino]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[(4,8-dimethylquinazolin-2-yl)amino]-6-isopropyl-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164281934
• PubChem CID: 17160108

CALCULATED PROPERTIES

• Acid pKa: 11.193252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2632616
• LogD (pH = 7.4): 3.2635114
• Log P: 3.2635772
• Molar Refractivity: 91.6174 cm^3
• Polarizability: 34.569145 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds