3-amino-N-(3-methoxypropyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 80931
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1(c(nc2ccccc2c1=O)C(=O)NCCCOC)N
• Canonical SMILES: COCCCNC(=O)c1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C13H16N4O3/c1-20-8-4-7-15-12(18)11-16-10-6-3-2-5-9(10)13(19)17(11)14/h2-3,5-6H,4,7-8,14H2,1H3,(H,15,18)
• InChIKey: XJQVYCQCXYYPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-methoxypropyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(3-methoxypropyl)-4-oxoquinazoline-2-carboxamide
• Synonyms: N2-(3-methoxypropyl)-3-amino-4-oxo-3,4-dihydroquinazoline-2-carboxamide

Database IDs

• MDL Number: MFCD00829858
• PubChem SID: 162068050
• PubChem CID: 2776757

CALCULATED PROPERTIES

• Acid pKa: 14.149703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13378595
• LogD (pH = 7.4): -0.13372423
• Log P: -0.13372336
• Molar Refractivity: 76.2967 cm^3
• Polarizability: 27.569073 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true