Back to Search
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
Names and Synonyms:
1-Methyl-2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-
Barbituric acid, 1-methyl-
1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
1-Methylbarbituric acid
3-Methylbarbituric acid
N-Methylbarbituric acid
1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione
NSC 81440
1-Methyl-2,4,6-trioxo-hexahydro-pyrimidine
1-Methyl-pyrimidine-2,4,6-trione
1-Methyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
CN1C(=O)CC(O)=NC1=O
InChI:
InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
Key Properties
Melting Point
132 °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 | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| 142.037842052 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 |
| LogP | -0.07499999999999979 | RDKit |
| Molar Refractivity | 32.846799999999995 | RDKit |
