1-(4,6-dimethylpyrimidin-2-yl)-3-(3-methoxyphenyl)guanidine

• ChemBase ID: 61209
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1)NC(=N)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N5O/c1-9-7-10(2)17-14(16-9)19-13(15)18-11-5-4-6-12(8-11)20-3/h4-8H,1-3H3,(H3,15,16,17,18,19)
• InChIKey: UFMIMUHWGGDCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(3-methoxyphenyl)guanidine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(3-methoxyphenyl)guanidine
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-N'-(3-methoxyphenyl)guanidine

Database IDs

• MDL Number: MFCD01561818
• PubChem SID: 162026950
• PubChem CID: 5726574

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.221736
• LogD (pH = 7.4): 1.9652522
• Log P: 1.9916614
• Molar Refractivity: 90.7813 cm^3
• Polarizability: 29.022062 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false