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Methyl 1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylate
CAS: 6153-44-2 | C6H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6153-44-2
Molecular Formula:
C6H6N2O4
Molecular Mass:
170.12 g/mol
Names and Synonyms:
Methyl 1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylate
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester
Orotic acid, methyl ester
Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate
6-Carbomethoxyuracil
Methyl orotate
NSC 42009
Methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
6-(Methoxycarbonyl)uracil
Identifiers:
SMILES:
COC(=O)c1cc(O)nc(O)n1
InChI:
InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)
Key Properties
Melting Point
249 °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 | 170.12 g/mol | CAS Common Chemistry |
| 170.124 g/mol | RDKit | |
| 170.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UUTDWTOZAWFKFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249 °C | CAS Common Chemistry |
| Name | Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.54 Ų | RDKit |
| LogP | -0.3256000000000001 | RDKit |
| Molar Refractivity | 36.701100000000004 | RDKit |
