Back to Search
Molecule
1,3-Dimethyluracil
CAS: 874-14-6 · C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 874-14-6
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
874-14-6
SMILES
Cn1ccc(=O)n(C)c1=O
InChI Key
JSDBKAHWADVXFU-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
Names and Synonyms
- 1,3-Dimethyluracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- Synonym
- Uracil, 1,3-dimethyl- Synonym
- 1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
- 1,3-Dimethyluracil Synonym
- N,N′-Dimethyluracil Synonym
- N1,N3-Dimethyluracil Synonym
- 1,3-Dimethyl-2,4-pyrimidinedione Synonym
- NSC 401858 Synonym
- 1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione Synonym
- 1,3-Dimethyl-1H,3H-pyrimidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSDBKAHWADVXFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyluracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| LogP | -0.9160000000000001 | RDKit |
| -0.916 | RDKit | |
| Molar Refractivity | 36.924 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
Convert
Quick conversion
MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2.
