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

• ChemBase ID: 43828
• Molecular Formular: C6H6F3N3S
• Molecular Mass: 209.1921496
• Monoisotopic Mass: 209.02345287
• SMILES: n1c(nc(C(F)(F)F)cc1N)SC
• Canonical SMILES: CSc1nc(N)cc(n1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3S/c1-13-5-11-3(6(7,8)9)2-4(10)12-5/h2H,1H3,(H2,10,11,12)
• InChIKey: DQSVETDPHKBGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: 2-(Methylsulfanyl)-6-(trifluoromethyl)-4-pyrimidinamine

Database IDs

• CAS Number: 85730-32-1
• MDL Number: MFCD01011766
• PubChem SID: 162048591
• PubChem CID: 340115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.384603
• LogD (pH = 7.4): 2.3859518
• Log P: 2.385969
• Molar Refractivity: 46.0428 cm^3
• Polarizability: 15.948678 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 121 °C; 120-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%