5-amino-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 114893
• Molecular Formular: C5H4F3N3O
• Molecular Mass: 179.0999696
• Monoisotopic Mass: 179.03064642
• SMILES: c1(c(c(ncn1)O)N)C(F)(F)F
• Canonical SMILES: Oc1ncnc(c1N)C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O/c6-5(7,8)3-2(9)4(12)11-1-10-3/h1H,9H2,(H,10,11,12)
• InChIKey: LEZMFDHLSQRUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-amino-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 5-Amino-6-(trifluoromethyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD08436655
• PubChem SID: 162101084
• PubChem CID: 19821760

CALCULATED PROPERTIES

• Acid pKa: 12.366443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7754004
• LogD (pH = 7.4): 0.7753959
• Log P: 0.7754005
• Molar Refractivity: 35.3188 cm^3
• Polarizability: 11.913742 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.15324

Product Information

• Purity: 95+%