2-(methylsulfanyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 45075
• Molecular Formular: C10H13F3N4S
• Molecular Mass: 278.2972296
• Monoisotopic Mass: 278.0813021
• SMILES: n1c(cc(C(F)(F)F)nc1SC)N1CCNCC1
• Canonical SMILES: CSc1nc(cc(n1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C10H13F3N4S/c1-18-9-15-7(10(11,12)13)6-8(16-9)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
• InChIKey: RFHKRABBZUBJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-(Methylsulfanyl)-4-(1-piperazinyl)-6-(trifluoromethyl)pyrimidine; 2-(Methylsulfanyl)-4-piperazino-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD03618492
• PubChem SID: 162049838
• PubChem CID: 18526411

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15403052
• LogD (pH = 7.4): 1.4316794
• Log P: 2.7870104
• Molar Refractivity: 66.5264 cm^3
• Polarizability: 23.955494 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C
• Partition Coefficient: 0.99876

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%