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Molecule
2-Methyl-4,6-Pyrimidinedione
CAS: 40497-30-1 · C5H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40497-30-1
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
40497-30-1
SMILES
CC1=NC(=O)CC(O)=N1
InChI Key
GNVCKXIBBIIFPE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H2,1H3,(H,6,7,8,9)
Names and Synonyms
- 2-Methyl-4,6-Pyrimidinedione Systematic Name
- 4,6(1H,5H)-Pyrimidinedione, 2-methyl- Synonym
- 2-Methyl-4,6(1H,5H)-pyrimidinedione Synonym
- 2-Methyl-4,6-pyrimidinedione Synonym
- 2-Methylpyrimidin-4,6(3H,5H)-dione Synonym
- 2-Methyl-1H-pyrimidine-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11499999999998 g/mol | RDKit | |
| 126.115 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 |
| 62.02 Ų | RDKit | |
| LogP | 0.2916 | RDKit |
| Molar Refractivity | 32.79679999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 126.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
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3,6-Pyridazinedione, 1,2-dihydro-1-methyl-
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3,6-Pyridazinedione, 1,2-dihydro-4-methyl-
CAS 5754-18-7
