2-(4-tert-butylphenyl)-4,6-dimethoxypyrimidine

• ChemBase ID: 88467
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1c(cc(nc1c1ccc(cc1)C(C)(C)C)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H20N2O2/c1-16(2,3)12-8-6-11(7-9-12)15-17-13(19-4)10-14(18-15)20-5/h6-10H,1-5H3
• InChIKey: OLXOYCYZMWGORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-4,6-dimethoxypyrimidine
• Synonyms: 2-(4-tert-Butylphenyl)-4,6-Dimethoxypyrimidine

Database IDs

• MDL Number: MFCD01567889
• PubChem SID: 162075415
• PubChem CID: 4166633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8465266
• LogD (pH = 7.4): 4.8477883
• Log P: 4.8478045
• Molar Refractivity: 90.3527 cm^3
• Polarizability: 31.146555 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true