2-(pyrazin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 100862
• Molecular Formular: C9H5F3N4O
• Molecular Mass: 242.1574096
• Monoisotopic Mass: 242.04154546
• SMILES: n1c(nc(cc1C(F)(F)F)O)c1cnccn1
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)c1nccnc1
• InChI: InChI=1S/C9H5F3N4O/c10-9(11,12)6-3-7(17)16-8(15-6)5-4-13-1-2-14-5/h1-4H,(H,15,16,17)
• InChIKey: VNJYQRKONYKZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(pyrazin-2-yl)-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-(pyrazin-2-yl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00665787
• PubChem SID: 162087821
• PubChem CID: 2775099

CALCULATED PROPERTIES

• Acid pKa: 11.917127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9300021
• LogD (pH = 7.4): 1.9299898
• Log P: 1.9300027
• Molar Refractivity: 61.3437 cm^3
• Polarizability: 18.973764 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant