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6-Methyluracil
CAS: 626-48-2 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-48-2
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.115 g/mol
Names and Synonyms:
6-Methyluracil
2,4(1H,3H)-Pyrimidinedione, 6-methyl-
Uracil, 6-methyl-
6-Methyl-2,4(1H,3H)-pyrimidinedione
6-Methyluracil
Pseudothymine
2,4-Dihydroxy-6-methylpyrimidine
AWD 23-15
K 4
NSC 9456
6-Methylpyrimidine-2,4-diol
2-Hydroxy-6-methyl-1,4-dihydropyrimidin-4-one
2-Hydroxy-6-methyl-3,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
Cc1cc(O)nc(O)n1
InChI:
InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.19621999999999995 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(NC(=O)N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SHVCSCWHWMSGTE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 275 °C (decomp) None | Legacy Database |
| cas-name | 6-Methyluracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.09859999999999 | RDKit |
