ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]-2-oxoacetate

• ChemBase ID: 799546
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: O(C(=O)C(=O)c1ccnc(n1)SC)CC
• Canonical SMILES: CCOC(=O)C(=O)c1ccnc(n1)SC
• InChI: InChI=1S/C9H10N2O3S/c1-3-14-8(13)7(12)6-4-5-10-9(11-6)15-2/h4-5H,3H2,1-2H3
• InChIKey: AYRGXSSFCYQEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]-2-oxoacetate
• Synonyms: ethyl 2-(2-(methylthio)pyrimidin-4-yl)-2-oxoacetate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9958658
• LogD (pH = 7.4): 1.995866
• Log P: 1.995866
• Molar Refractivity: 56.7706 cm^3
• Polarizability: 21.719585 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%