N-[(1E)-(acetylimino)[(6-methoxy-4-methylquinazolin-2-yl)amino]methyl]acetamide

• ChemBase ID: 188164
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: C(=N\C(=O)C)(\Nc1nc(c2c(n1)ccc(c2)OC)C)/NC(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N/C(=N\C(=O)C)/NC(=O)C
• InChI: InChI=1S/C15H17N5O3/c1-8-12-7-11(23-4)5-6-13(12)19-14(16-8)20-15(17-9(2)21)18-10(3)22/h5-7H,1-4H3,(H2,16,17,18,19,20,21,22)
• InChIKey: SQLBHXWNAGGGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-(acetylimino)[(6-methoxy-4-methylquinazolin-2-yl)amino]methyl]acetamide
• IUPAC Traditional name: N-[(1E)-(acetylimino)[(6-methoxy-4-methylquinazolin-2-yl)amino]methyl]acetamide

Database IDs

• PubChem SID: 164244074
• PubChem CID: 2856668

CALCULATED PROPERTIES

• Acid pKa: 12.490113
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.51823145
• LogD (pH = 7.4): 0.51946795
• Log P: 0.5194871
• Molar Refractivity: 84.3298 cm^3
• Polarizability: 32.69847 Å^3
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds