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

• ChemBase ID: 53151
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: c1(cc(nc(n1)C(F)(F)F)N)C
• Canonical SMILES: Cc1cc(N)nc(n1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c1-3-2-4(10)12-5(11-3)6(7,8)9/h2H,1H3,(H2,10,11,12)
• InChIKey: DPJHXJVFHPVGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4571-65-7
• MDL Number: MFCD08436605
• PubChem SID: 162057914
• PubChem CID: 244182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6654466
• LogD (pH = 7.4): 1.6658171
• Log P: 1.6658218
• Molar Refractivity: 37.9623 cm^3
• Polarizability: 12.855553 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

Product Information

• Purity: 95%