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

• ChemBase ID: 803696
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1c(nc(nc1C=O)SC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)nc(n1)SC
• InChI: InChI=1S/C9H10N2O3S/c1-3-14-8(13)7-4-6(5-12)10-9(11-7)15-2/h4-5H,3H2,1-2H3
• InChIKey: YUBQHWVRSRCOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2899191
• LogD (pH = 7.4): 2.2899194
• Log P: 2.2899194
• Molar Refractivity: 58.0279 cm^3
• Polarizability: 21.70773 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%