1-(8-ethoxy-4-methylquinazolin-2-yl)guanidine

• ChemBase ID: 181085
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(nc2c(c(n1)C)cccc2OCC)NC(=N)N
• Canonical SMILES: CCOc1cccc2c1nc(NC(=N)N)nc2C
• InChI: InChI=1S/C12H15N5O/c1-3-18-9-6-4-5-8-7(2)15-12(16-10(8)9)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
• InChIKey: NNFBJZLFJMBVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-ethoxy-4-methylquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(8-ethoxy-4-methylquinazolin-2-yl)guanidine

Database IDs

• PubChem SID: 164236995
• PubChem CID: 2840092

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4833592
• LogD (pH = 7.4): 1.0336379
• Log P: 1.4083484
• Molar Refractivity: 80.6836 cm^3
• Polarizability: 27.01381 Å^3
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds