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

• ChemBase ID: 61208
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H17N5/c1-9-4-6-12(7-5-9)18-13(15)19-14-16-10(2)8-11(3)17-14/h4-8H,1-3H3,(H3,15,16,17,18,19)
• InChIKey: YMOMRKDJDHSPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01171443
• PubChem SID: 162026949
• PubChem CID: 5725468

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6004946
• LogD (pH = 7.4): 2.6065128
• Log P: 2.662754
• Molar Refractivity: 89.3593 cm^3
• Polarizability: 28.263824 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false