1-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)guanidine

• ChemBase ID: 60780
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: n1c([nH]c2c(c1=O)cc(c(c2)OC)OC)NC(=N)N
• Canonical SMILES: COc1cc2[nH]c(NC(=N)N)nc(=O)c2cc1OC
• InChI: InChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)
• InChIKey: YWLNDYANIWBMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(6,7-dimethoxy-4-oxo-1H-quinazolin-2-yl)guanidine
• Synonyms: N-(6,7-Dimethoxy-4-oxo-1,4-dihydroquinazolin-2-yl)guanidine

Database IDs

• MDL Number: MFCD19103528
• PubChem SID: 162026521
• PubChem CID: 3153388

CALCULATED PROPERTIES

• Acid pKa: 5.2151155
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.8927047
• LogD (pH = 7.4): -0.9679445
• Log P: -0.13976088
• Molar Refractivity: 79.3963 cm^3
• Polarizability: 25.167383 Å^3
• Polar Surface Area: 121.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false