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

• ChemBase ID: 41825
• Molecular Formular: C7H8F3N3O
• Molecular Mass: 207.1531296
• Monoisotopic Mass: 207.06194655
• SMILES: n1c(nc(cc1O)C(F)(F)F)NCC
• Canonical SMILES: CCNc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3O/c1-2-11-6-12-4(7(8,9)10)3-5(14)13-6/h3H,2H2,1H3,(H2,11,12,13,14)
• InChIKey: VHQNYFFWCONHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 338792-66-8
• MDL Number: MFCD00171969
• PubChem SID: 162046588
• PubChem CID: 2774312

CALCULATED PROPERTIES

• Acid pKa: 11.800775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.112696
• LogD (pH = 7.4): 2.1126816
• Log P: 2.1126986
• Molar Refractivity: 45.5068 cm^3
• Polarizability: 15.419842 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

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

Product Information

• Purity: >95%