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Molecule
5-Ethyl-2,4(1H,3H)-Pyrimidinedione
CAS: 4212-49-1 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4212-49-1
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
4212-49-1
SMILES
CCc1cnc(O)nc1O
InChI Key
RHIULBJJKFDJPR-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
Names and Synonyms
- 5-Ethyl-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5-ethyl- Synonym
- Uracil, 5-ethyl- Synonym
- 5-Ethyl-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Ethyluracil 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=C1NC=C(C(=O)N1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RHIULBJJKFDJPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303 °C @ Solvent: Water, Methanol | CAS Common Chemistry |
| Name | 5-Ethyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| 65.18 Ų | chempirical lib | |
| LogP | 0.4502 | RDKit |
| Molar Refractivity | 34.739599999999996 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
Related molecules
Other compounds with formula C6H8N2O2.
