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Molecule
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
Identifiers
CAS Registry Number
28485-17-8
SMILES
CCOC(=O)c1cnc(O)nc1O
InChI Key
MKNYHTGOVKPZMU-UHFFFAOYSA-N
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)
Names and Synonyms
- Ethyl 1,2,3,4-Tetrahydro-2,4-Dioxo-5-Pyrimidinecarboxylate Systematic Name
- 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-, ethyl ester Synonym
- Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate Synonym
- Uracil-5-carboxylic acid ethyl ester Synonym
- 5-Carbethoxyuracil Synonym
- 5-Ethoxycarbonyluracil Synonym
- NSC 513173 Synonym
- Ethyl 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate Synonym
- 2,4-Dihydroxypyrimidine-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.151 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 |
| 91.48 Ų | chempirical lib | |
| LogP | 0.06449999999999989 | RDKit |
| 0.0645 | RDKit | |
| Molar Refractivity | 41.318100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 184.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 184.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O4.
