1-(7-ethoxy-4-methylquinazolin-2-yl)guanidine

• ChemBase ID: 180682
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OCC)NC(=N)N
• Canonical SMILES: CCOc1ccc2c(c1)nc(nc2C)NC(=N)N
• InChI: InChI=1S/C12H15N5O/c1-3-18-8-4-5-9-7(2)15-12(17-11(13)14)16-10(9)6-8/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
• InChIKey: PUCBAAPCIKBUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-ethoxy-4-methylquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(7-ethoxy-4-methylquinazolin-2-yl)guanidine

Database IDs

• PubChem SID: 164236592
• PubChem CID: 5151562

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.33486181
• LogD (pH = 7.4): 1.1381267
• Log P: 1.4083484
• Molar Refractivity: 80.6836 cm^3
• Polarizability: 27.005114 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