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

• ChemBase ID: 80935
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1(c(nc2ccccc2c1=O)C(=O)NCC1OCCC1)N
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)n1N)NCC1CCCO1
• InChI: InChI=1S/C14H16N4O3/c15-18-12(13(19)16-8-9-4-3-7-21-9)17-11-6-2-1-5-10(11)14(18)20/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,19)
• InChIKey: WTSBOACMCUBSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-amino-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-2-carboxamide
• Synonyms: 3-Amino-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

Database IDs

• MDL Number: MFCD01566065
• PubChem SID: 162068054
• PubChem CID: 2776762

CALCULATED PROPERTIES

• Acid pKa: 13.031281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27181885
• LogD (pH = 7.4): 0.27187973
• Log P: 0.27188143
• Molar Refractivity: 78.6425 cm^3
• Polarizability: 28.685305 Å^3
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: Harmful