4,6-dimethoxy-2-[3-(trifluoromethyl)phenyl]pyrimidine

• ChemBase ID: 93661
• Molecular Formular: C13H11F3N2O2
• Molecular Mass: 284.2338496
• Monoisotopic Mass: 284.07726226
• SMILES: n1c(nc(cc1OC)OC)c1cccc(c1)C(F)(F)F
• Canonical SMILES: COc1cc(OC)nc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2/c1-19-10-7-11(20-2)18-12(17-10)8-4-3-5-9(6-8)13(14,15)16/h3-7H,1-2H3
• InChIKey: XZDOHPKJQRLGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-[3-(trifluoromethyl)phenyl]pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-[3-(trifluoromethyl)phenyl]pyrimidine
• Synonyms: 2-[(3-Trifluoromethyl)phenyl]-4,6-dimethoxypyrimidine

Database IDs

• MDL Number: MFCD01567887
• PubChem SID: 162080346
• PubChem CID: 2782656

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.135957
• LogD (pH = 7.4): 4.1369553
• Log P: 4.136968
• Molar Refractivity: 77.6605 cm^3
• Polarizability: 24.98071 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant