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Ethyl 2-Amino-1,4-Dihydro-4-Oxo-5-Pyrimidinecarboxylate
CAS: 15400-53-0 | C7H9N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15400-53-0
Molecular Formula:
C7H9N3O3
Molecular Mass:
183.17 g/mol
Names and Synonyms:
Ethyl 2-Amino-1,4-Dihydro-4-Oxo-5-Pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 2-amino-1,4-dihydro-4-oxo-, ethyl ester
5-Pyrimidinecarboxylic acid, 2-amino-4-hydroxy-, ethyl ester
Ethyl 2-amino-1,4-dihydro-4-oxo-5-pyrimidinecarboxylate
2-Amino-4-hydroxy-5-pyrimidine carbonic acid ethyl ester
2-Amino-4-hydroxypyrimidine-5-carboxylic acid ethyl ester
Ethyl 2-amino-6-oxo-1,6-dihydropyrimidine-5-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c(=N)nc1O
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)
Key Properties
Melting Point
285 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 183.17 g/mol | CAS Common Chemistry |
| 183.167 g/mol | RDKit | |
| 183.064391148 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 |
| Molar Refractivity | 42.06370000000001 | RDKit |
