Ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetate
Basic information
- CAS
29571-44-6- Standard SMILES
CCOC(=O)Cc1cnc(SC)[nH]c1=O- InChIKey
GKBOFJXGVIZNBD-UHFFFAOYSA-N- Molecular formula
- C9H12N2O3S
- Average molar mass
- 228.27 g/mol
- Monoisotopic mass
- 228.05686342
Names & identifiers
- Preferred name
- Ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetate
- IUPAC
- ethyl 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
- English name
- 5-Pyrimidineacetic acid, 3,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester
- Molecular formula
- C9H12N2O3S
- Molecular weight
- 228.27
Names & synonyms
29571-44-6ethyl 2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetateethyl 2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetateETHYL 2-(4-HYDROXY-2-(METHYLTHIO)PYRIMIDIN-5-YL)ACETATEMFCD119774595-PYRIMIDINEACETIC ACID, 3,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-, ETHYL ESTERMFCD12545977ethyl [2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]acetateethyl 2-[4-hydroxy-2-(methylthio)pyrimidin-5-yl]acetateNSC165311SCHEMBL9298613SCHEMBL16580714
Show more names
4-Hydroxy-2-(methylthio)-5-pyrimidineacetic acid ethyl esterEthyl 2-[2-(Methylthio)-6-oxo-1,6-dihydro-5-pyrimidinyl]acetate3,4-dihydro-2-(methylthio)-4-oxo-5-pyrimdineaceticacidethylesterEthyl 2-(4-Hydroxy-2-(Methylthio)Pyrimidin-5-Yl)Acetate(WX618475)3,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINEACETIC ACID ETHYL ESTER
SCHEMBL30400798DTXSID00304292GKBOFJXGVIZNBD-UHFFFAOYSA-NEthyl2-(2-(methylthio)-6-oxo-1,6-dihydropyrimidin-5-yl)acetateAKOS015838729AKOS037644793NSC 165311NSC-165311
Database identifiers
- CAS
29571-44-6- PubChem CID
- 295708
- DTXSID
DTXSID00304292
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 188 · 188-189℃
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.4 · 7.40±0.50(Predicted)
- Appearance
- White to off-white Solid
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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