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

• ChemBase ID: 137033
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: CC(C)c1nc2ccccc2c(=O)n1N(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)N(n1c(nc2c(c1=O)cccc2)C(C)C)C(=O)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)14-16-13-8-6-5-7-12(13)15(21)18(14)17(10(3)19)11(4)20/h5-9H,1-4H3
• InChIKey: PBWKVEBFTVIGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-acetyl-N-[4-oxo-2-(propan-2-yl)-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC Traditional name: N-acetyl-N-(2-isopropyl-4-oxoquinazolin-3-yl)acetamide
• Synonyms: 3-Diacetylamino-2-isopropylquinazolin-4-one; N-Acetyl-N-[2-isopropyl-4-oxo-3(4H)-quinazolinyl]acetamide; N-乙酰基-N-[2-异丙基-4-氧-3(4H)-喹唑啉基]乙酰胺

Database IDs

• CAS Number: 178244-37-6
• MDL Number: MFCD00799465
• PubChem SID: 24870377; 162231299
• PubChem CID: 688317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4161004
• LogD (pH = 7.4): 1.4161212
• Log P: 1.4161216
• Molar Refractivity: 79.0231 cm^3
• Polarizability: 29.188805 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-98 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H17N3O3