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

• ChemBase ID: 185805
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: C(=N\C(=O)C)(\Nc1nc(c2c(n1)ccc(c2)C)OC)/NC(=O)C
• Canonical SMILES: COc1nc(N/C(=N\C(=O)C)/NC(=O)C)nc2c1cc(C)cc2
• InChI: InChI=1S/C15H17N5O3/c1-8-5-6-12-11(7-8)13(23-4)19-15(18-12)20-14(16-9(2)21)17-10(3)22/h5-7H,1-4H3,(H2,16,17,18,19,20,21,22)
• InChIKey: WDDQZHWTHLKTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241715
• PubChem CID: 1797911

CALCULATED PROPERTIES

• Acid pKa: 11.978165
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4953274
• LogD (pH = 7.4): 1.4959766
• Log P: 1.4959959
• Molar Refractivity: 85.093 cm^3
• Polarizability: 32.704556 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