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5-Ethyl-2,4(1H,3H)-Pyrimidinedione
CAS: 4212-49-1 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4212-49-1
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.142 g/mol
Names and Synonyms:
5-Ethyl-2,4(1H,3H)-Pyrimidinedione
5-Ethyluracil
5-Ethyl-2,4(1H,3H)-pyrimidinedione
Uracil, 5-ethyl-
2,4(1H,3H)-Pyrimidinedione, 5-ethyl-
Identifiers:
SMILES:
CCc1cnc(O)nc1O
InChI:
InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
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 | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 0.4502 | RDKit |
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=C(C(=O)N1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=RHIULBJJKFDJPR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 303 °C @ Solvent: Water, Methanol None | Legacy Database |
| cas-name | 5-Ethyl-2,4(1H,3H)-pyrimidinedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.739599999999996 | RDKit |
