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

• ChemBase ID: 804303
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: c1c(nc(nc1C(F)(F)F)C)N
• Canonical SMILES: Nc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c1-3-11-4(6(7,8)9)2-5(10)12-3/h2H,1H3,(H2,10,11,12)
• InChIKey: IADZCDBSYFRZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 6-(TRIFLUOROMETHYL)-2-METHYLPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 54518-10-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6577882
• LogD (pH = 7.4): 1.6657197
• Log P: 1.6658218
• Molar Refractivity: 37.9623 cm^3
• Polarizability: 12.852893 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%