2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-amine

• ChemBase ID: 116760
• Molecular Formular: C12H18F3N5S
• Molecular Mass: 321.3650296
• Monoisotopic Mass: 321.12350126
• SMILES: n1c(cc(C(F)(F)F)nc1SC)N1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1nc(SC)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N5S/c1-21-11-17-9(12(13,14)15)8-10(18-11)20-6-4-19(3-2-16)5-7-20/h8H,2-7,16H2,1H3
• InChIKey: KPIDMQUKXCGXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethanamine
• Synonyms: (2-{4-[2-(methylthio)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethyl)amine

Database IDs

• MDL Number: MFCD11986850
• PubChem SID: 162101044
• PubChem CID: 33679103

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7344426
• LogD (pH = 7.4): 0.42975995
• Log P: 2.3730745
• Molar Refractivity: 79.7709 cm^3
• Polarizability: 29.099388 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.35076

Product Information

• Purity: 95+%