ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate

• ChemBase ID: 74333
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: [nH]1c(nc(=O)c(c1)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c[nH]c(nc1=O)SC
• InChI: InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
• InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(methylsulfanyl)-4-oxo-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 1,4-dihydro-2-(methylsulphanyl)-4-oxopyrimidine-5-carboxylate; 1,4-Dihydro-5-(ethoxycarbonyl)-2-(methylthio)-4-oxopyrimidine; Ethyl 1,4-dihydro-2-(methylthio)-4-oxopyrimidine-5-carboxylate; Ethyl 1,4-dihydro-2-(Methylthio)-4-oxo-5-pyriMidinecarboxylate

Database IDs

• CAS Number: 53554-29-3
• MDL Number: MFCD03002357
• PubChem SID: 162039252
• PubChem CID: 239049

CALCULATED PROPERTIES

• Acid pKa: 8.163051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8462526
• LogD (pH = 7.4): 0.78454286
• Log P: 0.8471118
• Molar Refractivity: 52.661 cm^3
• Polarizability: 20.372036 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%