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Molecule
Methyl 1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylate
CAS: 6153-44-2 · C6H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6153-44-2
- Molecular Formula
- C6H6N2O4
- Molecular Mass
- 170.12 g/mol
Identifiers
CAS Registry Number
6153-44-2
SMILES
COC(=O)c1cc(O)nc(O)n1
InChI Key
UUTDWTOZAWFKFW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)
Names and Synonyms
- Methyl 1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylate Systematic Name
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester Synonym
- Orotic acid, methyl ester Synonym
- Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate Synonym
- 6-Carbomethoxyuracil Synonym
- Methyl orotate Synonym
- NSC 42009 Synonym
- Methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate Synonym
- 6-(Methoxycarbonyl)uracil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.12 g/mol | CAS Common Chemistry |
| 170.124 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 |
| 91.48 Ų | chempirical lib | |
| LogP | -0.3256000000000001 | RDKit |
| -0.3256 | RDKit | |
| Molar Refractivity | 36.701100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 170.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 170.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O4.
