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Molecule
1-Methyl-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 2565-47-1 · C5H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2565-47-1
- Molecular Formula
- C5H6N2O3
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
2565-47-1
SMILES
CN1C(=O)CC(O)=NC1=O
InChI Key
DCGGMHIZEAHUJL-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
Names and Synonyms
- 1-Methyl-2,4,6(1H,3H,5H)-Pyrimidinetrione Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl- Synonym
- Barbituric acid, 1-methyl- Synonym
- 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 1-Methylbarbituric acid Synonym
- 3-Methylbarbituric acid Synonym
- N-Methylbarbituric acid Synonym
- 1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione Synonym
- NSC 81440 Synonym
- 1-Methyl-2,4,6-trioxo-hexahydro-pyrimidine Synonym
- 1-Methyl-pyrimidine-2,4,6-trione Synonym
- 1-Methyl-1,3-diazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CC(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DCGGMHIZEAHUJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.97 Ų | RDKit |
| 69.74 Ų | chempirical lib | |
| LogP | -0.07499999999999979 | RDKit |
| -0.075 | RDKit | |
| Molar Refractivity | 32.846799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 142.037842052 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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140
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20
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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 = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O3.
