N-[(1E)-amino[(4,6-dimethylquinazolin-2-yl)amino]methylidene]acetamide

• ChemBase ID: 181062
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(N/C(=N/C(=O)C)/N)nc(c2c(n1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N/C(=N/C(=O)C)/N
• InChI: InChI=1S/C13H15N5O/c1-7-4-5-11-10(6-7)8(2)15-13(17-11)18-12(14)16-9(3)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19)
• InChIKey: UUUJVESVRBYSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236972
• PubChem CID: 2839821

CALCULATED PROPERTIES

• Acid pKa: 14.778241
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.258971
• LogD (pH = 7.4): 1.259136
• Log P: 1.2591381
• Molar Refractivity: 73.464 cm^3
• Polarizability: 28.16982 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds