Back to Search
Ethyl 1,6-Dihydro-2-(Methylthio)-6-Oxo-5-Pyrimidinecarboxylate
CAS: 53554-29-3 | C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53554-29-3
Molecular Formula:
C8H10N2O3S
Molecular Mass:
214.25 g/mol
Names and Synonyms:
Ethyl 1,6-Dihydro-2-(Methylthio)-6-Oxo-5-Pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester
5-Pyrimidinecarboxylic acid, 1,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester
5-Pyrimidinecarboxylic acid, 4-hydroxy-2-(methylthio)-, ethyl ester
Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate
Ethyl 2S-methyl-4-hydroxypyrimidine-5-carboxylate
2-Methylmercapto-4-hydroxy-5-carbethoxypyrimidine
NSC 104155
NSC 43816
4-Hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester
4-Hydroxy-2-methylthiopyrimidine-5-carboxylic acid ethyl ester
1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cnc(SC)nc1O
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)
Key Properties
Melting Point
132-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.24599999999998 g/mol | RDKit | |
| 214.04121318 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C(SC)NC1=O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=HDIWKNXVBQPJCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| LogP | 1.0808 | RDKit |
| Molar Refractivity | 51.43430000000002 | RDKit |
