2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 51919
• Molecular Formular: C9H5F3N4O
• Molecular Mass: 242.1574096
• Monoisotopic Mass: 242.04154546
• SMILES: c1(nc(cc(n1)C(F)(F)F)O)c1ncccn1
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)c1ncccn1
• InChI: InChI=1S/C9H5F3N4O/c10-9(11,12)5-4-6(17)16-8(15-5)7-13-2-1-3-14-7/h1-4H,(H,15,16,17)
• InChIKey: FAHNBQPDEIOEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-(Pyrimidin-2-yl)-6-(trifluoromethyl)-pyrimidin-4-ol; 2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD16890135
• PubChem SID: 162056682
• PubChem CID: 22732412

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.7832773
• LogD (pH = 7.4): 2.783187
• Log P: 2.7832785
• Molar Refractivity: 72.9687 cm^3
• Polarizability: 18.399748 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.063984
• H Acceptors: 5

PROPERTIES

Physical Property

• Melting Point: 235 - 236 °C; 235-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%