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Molecule
6-Methyluracil
CAS: 626-48-2 · C5H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-48-2
- Molecular Formula
- C5H6N2O2
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
626-48-2
SMILES
Cc1cc(O)nc(O)n1
InChI Key
SHVCSCWHWMSGTE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- 6-Methyluracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 6-methyl- Synonym
- Uracil, 6-methyl- Synonym
- 6-Methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 6-Methyluracil Synonym
- Pseudothymine Synonym
- 2,4-Dihydroxy-6-methylpyrimidine Synonym
- AWD 23-15 Synonym
- K 4 Synonym
- NSC 9456 Synonym
- 6-Methylpyrimidine-2,4-diol Synonym
- 2-Hydroxy-6-methyl-1,4-dihydropyrimidin-4-one Synonym
- 2-Hydroxy-6-methyl-3,4-dihydropyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.115 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NC(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SHVCSCWHWMSGTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C (decomp) | CAS Common Chemistry |
| Name | 6-Methyluracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.19621999999999995 | RDKit |
| 0.1962 | RDKit | |
| Molar Refractivity | 30.09859999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | 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
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3,6-Pyridazinedione, 1,2-dihydro-1-methyl-
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