2-[(propan-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 100659
• Molecular Formular: C8H10F3N3O
• Molecular Mass: 221.1797096
• Monoisotopic Mass: 221.07759662
• SMILES: n1c(nc(cc1C(F)(F)F)O)NC(C)C
• Canonical SMILES: CC(Nc1nc(O)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C8H10F3N3O/c1-4(2)12-7-13-5(8(9,10)11)3-6(15)14-7/h3-4H,1-2H3,(H2,12,13,14,15)
• InChIKey: AVJAKWJFALXZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(isopropylamino)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 2-(Isopropylamino)-6-(trifluoromethyl)pyrimidin-4-ol; 4-Hydroxy-2-(isopropylamino)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00172056
• PubChem SID: 162087487
• PubChem CID: 2775216

CALCULATED PROPERTIES

• Acid pKa: 12.494612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5292714
• LogD (pH = 7.4): 2.5292702
• Log P: 2.5292735
• Molar Refractivity: 49.9256 cm^3
• Polarizability: 17.193779 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Irritant