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

• ChemBase ID: 61234
• Molecular Formular: C13H14FN5
• Molecular Mass: 259.2821632
• Monoisotopic Mass: 259.12332369
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)F)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H14FN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: HXOLTKGSYIFEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01543006
• PubChem SID: 162026975
• PubChem CID: 5761040

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5026617
• LogD (pH = 7.4): 2.264186
• Log P: 2.2920346
• Molar Refractivity: 84.5345 cm^3
• Polarizability: 26.183199 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