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

• ChemBase ID: 61222
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1c(nc(nc1C)NC(=N)N(c1ccccc1)C)C
• Canonical SMILES: N=C(N(c1ccccc1)C)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H17N5/c1-10-9-11(2)17-14(16-10)18-13(15)19(3)12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,15,16,17,18)
• InChIKey: NQQWZJFQTDYYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103645
• PubChem SID: 162026963
• PubChem CID: 13420047

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0864123
• LogD (pH = 7.4): 2.2351856
• Log P: 2.3202653
• Molar Refractivity: 88.5529 cm^3
• Polarizability: 28.341412 Å^3
• Polar Surface Area: 64.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false