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Ethyl 1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylate
CAS: 28485-17-8 | C7H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28485-17-8
Molecular Formula:
C7H8N2O4
Molecular Mass:
184.15 g/mol
Names and Synonyms:
Ethyl 1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-, ethyl ester
Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate
Uracil-5-carboxylic acid ethyl ester
5-Carbethoxyuracil
5-Ethoxycarbonyluracil
NSC 513173
Ethyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2,4-Dihydroxypyrimidine-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cnc(O)nc1O
InChI:
InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12)
Key Properties
Melting Point
236-237 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
4
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 184.15 g/mol | CAS Common Chemistry |
| 184.151 g/mol | RDKit | |
| 184.048406736 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MKNYHTGOVKPZMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.54 Ų | RDKit |
| LogP | 0.06449999999999989 | RDKit |
| Molar Refractivity | 41.318100000000015 | RDKit |
