ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate

• ChemBase ID: 803687
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: c1c(nc(nc1C(OC)OC)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nc(n1)SC)C(OC)OC
• InChI: InChI=1S/C11H16N2O4S/c1-5-17-9(14)7-6-8(10(15-2)16-3)13-11(12-7)18-4/h6,10H,5H2,1-4H3
• InChIKey: VAMVWVRNVOVHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine-4-carboxylate
• Synonyms: ETHYL 6-(DIMETHOXYMETHYL)-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2145092
• LogD (pH = 7.4): 2.2145092
• Log P: 2.2145092
• Molar Refractivity: 68.8236 cm^3
• Polarizability: 26.710772 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%