N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 222521
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NC)C
• Canonical SMILES: CNC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C11H11N3O2/c1-12-10(15)9-13-8-6-4-3-5-7(8)11(16)14(9)2/h3-6H,1-2H3,(H,12,15)
• InChIKey: BPPNYEZFVPXCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N,3-dimethyl-4-oxoquinazoline-2-carboxamide

Database IDs

• PubChem SID: 164278431
• PubChem CID: 39378183

CALCULATED PROPERTIES

• Acid pKa: 14.206206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37344185
• LogD (pH = 7.4): 0.37344408
• Log P: 0.37344417
• Molar Refractivity: 60.8004 cm^3
• Polarizability: 21.745127 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds