1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine

• ChemBase ID: 61204
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccccc1
• InChI: InChI=1S/C13H15N5/c1-9-8-10(2)16-13(15-9)18-12(14)17-11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,14,15,16,17,18)
• InChIKey: VPUNGERWGVXPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00791546
• PubChem SID: 162026945
• PubChem CID: 9570316

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.048972
• LogD (pH = 7.4): 2.0875857
• Log P: 2.1493328
• Molar Refractivity: 84.3181 cm^3
• Polarizability: 26.500051 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