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

• ChemBase ID: 183198
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(N/C(=N/C(=O)C)/N)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N/C(=N/C(=O)C)/N
• InChI: InChI=1S/C13H15N5O2/c1-7-10-6-9(20-3)4-5-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19)
• InChIKey: YUXTZVBAFNAHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239108
• PubChem CID: 2840323

CALCULATED PROPERTIES

• Acid pKa: 14.831571
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.58789927
• LogD (pH = 7.4): 0.58804363
• Log P: 0.5880455
• Molar Refractivity: 74.886 cm^3
• Polarizability: 28.928814 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds