(E)-1-(7-ethoxy-4-methylquinazolin-2-yl)-2-methylguanidine hydroiodide

• ChemBase ID: 183202
• Molecular Formular: C13H18IN5O
• Molecular Mass: 387.21939
• Monoisotopic Mass: 387.05560822
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OCC)N/C(=N/C)/N.I
• Canonical SMILES: CCOc1ccc2c(c1)nc(nc2C)N/C(=N/C)/N.I
• InChI: InChI=1S/C13H17N5O.HI/c1-4-19-9-5-6-10-8(2)16-13(17-11(10)7-9)18-12(14)15-3;/h5-7H,4H2,1-3H3,(H3,14,15,16,17,18);1H
• InChIKey: RCYCMJLGPJFXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-(7-ethoxy-4-methylquinazolin-2-yl)-2-methylguanidine hydroiodide
• IUPAC Traditional name: (E)-1-(7-ethoxy-4-methylquinazolin-2-yl)-2-methylguanidine hydroiodide

Database IDs

• PubChem SID: 164239112
• PubChem CID: 52993294

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10510894
• LogD (pH = 7.4): 1.4649098
• Log P: 1.6320245
• Molar Refractivity: 75.1654 cm^3
• Polarizability: 28.847546 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI
• Classification: Derivatives & analogs of Natural Compounds