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

• ChemBase ID: 34523
• Molecular Formular: C10H13F3N4
• Molecular Mass: 246.2322296
• Monoisotopic Mass: 246.1092311
• SMILES: c1(nc(nc(c1)N1CCNCC1)C)C(F)(F)F
• Canonical SMILES: Cc1nc(cc(n1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C10H13F3N4/c1-7-15-8(10(11,12)13)6-9(16-7)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
• InChIKey: KKOCPUHZKUYMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-Methyl-4-piperazin-1-yl-6-(trifluoromethyl)-pyrimidine; 2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 893752-50-6
• MDL Number: MFCD07365354
• PubChem SID: 160997830
• PubChem CID: 4778294

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.938307
• LogD (pH = 7.4): 0.7012882
• Log P: 2.068325
• Molar Refractivity: 58.4459 cm^3
• Polarizability: 20.82379 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false