2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)formamido]-N-(propan-2-yl)acetamide

• ChemBase ID: 222287
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCC(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1nc2ccccc2c(=O)n1C)C
• InChI: InChI=1S/C15H18N4O3/c1-9(2)17-12(20)8-16-14(21)13-18-11-7-5-4-6-10(11)15(22)19(13)3/h4-7,9H,8H2,1-3H3,(H,16,21)(H,17,20)
• InChIKey: AUIJVVUCVYFJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)formamido]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[(3-methyl-4-oxoquinazolin-2-yl)formamido]acetamide

Database IDs

• PubChem SID: 164278197
• PubChem CID: 39377896

CALCULATED PROPERTIES

• Acid pKa: 12.001994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04154259
• LogD (pH = 7.4): 0.041534267
• Log P: 0.041543905
• Molar Refractivity: 82.7713 cm^3
• Polarizability: 30.343025 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds