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

• ChemBase ID: 41824
• Molecular Formular: C7H8F3N3O
• Molecular Mass: 207.1531296
• Monoisotopic Mass: 207.06194655
• SMILES: c1(nc(cc(n1)C(F)(F)F)O)N(C)C
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C7H8F3N3O/c1-13(2)6-11-4(7(8,9)10)3-5(14)12-6/h3H,1-2H3,(H,11,12,14)
• InChIKey: CWLLGCJZWOJVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-(Dimethylamino)-6-(trifluoromethyl)-4-pyrimidinol; 2-(Dimethylamino)-4-hydroxy-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 55545-80-7
• MDL Number: MFCD00171894
• PubChem SID: 162046587
• PubChem CID: 2774271

CALCULATED PROPERTIES

• Acid pKa: 11.786801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3911543
• LogD (pH = 7.4): 2.3911388
• Log P: 2.3911564
• Molar Refractivity: 44.993 cm^3
• Polarizability: 15.419598 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 177 °C; 176-177°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%