N-(2-methylpropyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 220822
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)7-14-13(18)11-15-10-6-4-3-5-9(10)12(17)16-11/h3-6,8H,7H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: KUQIBJZDPQHJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164276732
• PubChem CID: 17682839

CALCULATED PROPERTIES

• Acid pKa: 7.796075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3921099
• LogD (pH = 7.4): 1.2668442
• Log P: 1.3940712
• Molar Refractivity: 69.6479 cm^3
• Polarizability: 25.412579 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds