1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine

• ChemBase ID: 61238
• Molecular Formular: C14H14F3N5
• Molecular Mass: 309.2896696
• Monoisotopic Mass: 309.12013013
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1)C(F)(F)F)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5/c1-8-6-9(2)20-13(19-8)22-12(18)21-11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H3,18,19,20,21,22)
• InChIKey: XSCWWXRTVRDOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01543003
• PubChem SID: 162026979
• PubChem CID: 5726564

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3294492
• LogD (pH = 7.4): 3.0055985
• Log P: 3.0271811
• Molar Refractivity: 90.2918 cm^3
• Polarizability: 27.626076 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false