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Molecule
Ethyl 2-Amino-1,4-Dihydro-4-Oxo-5-Pyrimidinecarboxylate
CAS: 15400-53-0 · C7H9N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15400-53-0
- Molecular Formula
- C7H9N3O3
- Molecular Mass
- 183.17 g/mol
Identifiers
CAS Registry Number
15400-53-0
SMILES
CCOC(=O)c1c[nH]c(=N)nc1O
InChI Key
HRRHGLKNOJHIGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
Names and Synonyms
- Ethyl 2-Amino-1,4-Dihydro-4-Oxo-5-Pyrimidinecarboxylate Synonym
- 5-Pyrimidinecarboxylic acid, 2-amino-1,4-dihydro-4-oxo-, ethyl ester Synonym
- 5-Pyrimidinecarboxylic acid, 2-amino-4-hydroxy-, ethyl ester Synonym
- Ethyl 2-amino-1,4-dihydro-4-oxo-5-pyrimidinecarboxylate Synonym
- 2-Amino-4-hydroxy-5-pyrimidine carbonic acid ethyl ester Synonym
- 2-Amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester Synonym
- Ethyl 2-amino-6-oxo-1,6-dihydropyrimidine-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.17 g/mol | CAS Common Chemistry |
| 183.167 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C(N)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HRRHGLKNOJHIGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-1,4-dihydro-4-oxo-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.06 Ų | RDKit |
| LogP | -0.22852999999999996 | RDKit |
| -0.2285 | RDKit | |
| Molar Refractivity | 42.06370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 183.064391148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 183.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N3O3.
