ethyl 2-tert-butyl-6-formylpyrimidine-4-carboxylate

• ChemBase ID: 803698
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1c(nc(nc1C=O)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-5-17-10(16)9-6-8(7-15)13-11(14-9)12(2,3)4/h6-7H,5H2,1-4H3
• InChIKey: KPGXHDYFJQWRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-tert-butyl-6-formylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-tert-butyl-6-formylpyrimidine-4-carboxylate
• Synonyms: ETHYL 2-TERT-BUTYL-6-FORMYLPYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.204841
• LogD (pH = 7.4): 3.2048411
• Log P: 3.2048411
• Molar Refractivity: 63.6498 cm^3
• Polarizability: 24.039738 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%