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2-Methyl-4,6-Pyrimidinedione
CAS: 40497-30-1 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40497-30-1
Molecular Formula:
C5H6N2O2
Molecular Mass:
126.11 g/mol
Names and Synonyms:
2-Methyl-4,6-Pyrimidinedione
4,6(1H,5H)-Pyrimidinedione, 2-methyl-
2-Methyl-4,6(1H,5H)-pyrimidinedione
2-Methyl-4,6-pyrimidinedione
2-Methylpyrimidin-4,6(3H,5H)-dione
2-Methyl-1H-pyrimidine-4,6-dione
Identifiers:
SMILES:
CC1=NC(=O)CC(O)=N1
InChI:
InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H2,1H3,(H,6,7,8,9)
Key Properties
Melting Point
46-48 °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 | 126.11 g/mol | CAS Common Chemistry |
| 126.11499999999998 g/mol | RDKit | |
| 126.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(=O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H2,1H3,(H,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GNVCKXIBBIIFPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | 2-Methyl-4,6-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.019999999999996 Ų | RDKit |
| LogP | 0.2916 | RDKit |
| Molar Refractivity | 32.79679999999999 | RDKit |
