4-methyl-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 34369
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: c1c(nc(nc1C)N)C(F)(F)F
• Canonical SMILES: Cc1nc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c1-3-2-4(6(7,8)9)12-5(10)11-3/h2H,1H3,(H2,10,11,12)
• InChIKey: CNTCLEOUAMWZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 4-Methyl-6-(trifluoromethyl)pyrimidin-2-amine; 4-methyl-6-(trifluoromethyl)-2-pyrimidinamine

Database IDs

• CAS Number: 5734-63-4
• MDL Number: MFCD00160470
• PubChem SID: 160997676
• PubChem CID: 600769

CALCULATED PROPERTIES

• Acid pKa: 16.330454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2883319
• LogD (pH = 7.4): 1.2945842
• Log P: 1.2946645
• Molar Refractivity: 37.5619 cm^3
• Polarizability: 12.855199 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false