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Molecule
5,6-Dimethyluracil
CAS: 26305-13-5 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26305-13-5
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
26305-13-5
SMILES
Cc1nc(O)nc(O)c1C
InChI Key
PZVLJGKJIMBYNP-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
Names and Synonyms
- 5,6-Dimethyluracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5,6-dimethyl- Synonym
- Uracil, 5,6-dimethyl- Synonym
- 5,6-Dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
- 5,6-Dimethyluracil Synonym
- 6-Methylthymine Synonym
- NSC 163903 Synonym
- NSC 49017 Synonym
- 2,4-Dihydroxy-5,6-dimethylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.14199999999997 g/mol | RDKit | |
| 140.142 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PZVLJGKJIMBYNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 294-296 °C | CAS Common Chemistry |
| Name | 5,6-Dimethyluracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.5046399999999999 | RDKit |
| 0.5046 | RDKit | |
| Molar Refractivity | 34.8356 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 140.058577496 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 = 140.14 g/mol. Edit any field — others recompute live.
Related
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