5-methoxy-4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 43593
• Molecular Formular: C10H13F3N4O
• Molecular Mass: 262.2316296
• Monoisotopic Mass: 262.10414572
• SMILES: c1(cnc(nc1N1CCNCC1)C(F)(F)F)OC
• Canonical SMILES: COc1cnc(nc1N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O/c1-18-7-6-15-9(10(11,12)13)16-8(7)17-4-2-14-3-5-17/h6,14H,2-5H2,1H3
• InChIKey: PCNXIHPTXWRZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-methoxy-4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 5-methoxy-4-piperazino-2-(trifluoromethyl)pyrimidine; 5-Methoxy-4-piperazino-2-(trifluoromethyl)-pyrimidine

Database IDs

• MDL Number: MFCD11100216
• PubChem SID: 162048356
• PubChem CID: 27282734

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3075229
• LogD (pH = 7.4): 0.3485555
• Log P: 1.671513
• Molar Refractivity: 60.3176 cm^3
• Polarizability: 21.66744 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C; 101-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%