4-{3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl}pyrimidin-2-amine

• ChemBase ID: 101984
• Molecular Formular: C14H9F3N4O
• Molecular Mass: 306.2426696
• Monoisotopic Mass: 306.07284559
• SMILES: c1(cc(no1)c1cc(C(F)(F)F)ccc1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1onc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-7-12(22-21-11)10-4-5-19-13(18)20-10/h1-7H,(H2,18,19,20)
• InChIKey: BFSRVFMHEKYHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl}pyrimidin-2-amine
• Synonyms: 4-{3-[3-(trifluoromethyl)phenyl]isoxazol-5-yl}pyrimidin-2-amine

Database IDs

• CAS Number: 264616-57-1
• MDL Number: MFCD00101560
• PubChem SID: 162088027
• PubChem CID: 2745749

CALCULATED PROPERTIES

• Acid pKa: 16.200348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1279047
• LogD (pH = 7.4): 3.128139
• Log P: 3.1281419
• Molar Refractivity: 74.1903 cm^3
• Polarizability: 28.572107 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%