3-[4-(benzyloxy)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase ID: 61226
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)OCc1ccccc1)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-12-15(2)23-20(22-14)25-19(21)24-17-8-10-18(11-9-17)26-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H3,21,22,23,24,25)
• InChIKey: UZZHGEWFVOTYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-[4-(Benzyloxy)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

Database IDs

• MDL Number: MFCD01859170
• PubChem SID: 162026967
• PubChem CID: 5728131

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9863524
• LogD (pH = 7.4): 3.6925054
• Log P: 3.7161345
• Molar Refractivity: 115.3939 cm^3
• Polarizability: 38.608906 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false