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5-Acetyl-2,4(1H,3H)-Pyrimidinedione
CAS: 6214-65-9 | C6H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6214-65-9
Molecular Formula:
C6H6N2O3
Molecular Mass:
154.13 g/mol
Names and Synonyms:
5-Acetyl-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 5-acetyl-
Uracil, 5-acetyl-
5-Acetyl-2,4(1H,3H)-pyrimidinedione
5-Acetouracil
5-Acetyluracil
NSC 34716
1-(2,4-Dihydroxy-pyrimidin-5-yl)-ethanone
Identifiers:
SMILES:
CC(=O)c1cnc(O)nc1O
InChI:
InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
Key Properties
Melting Point
294 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 g/mol | RDKit | |
| 154.037842052 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C(=O)N1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YNYDWEIQSDFDLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 294 °C (decomp) | CAS Common Chemistry |
| Name | 5-Acetyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| LogP | 0.09039999999999992 | RDKit |
| Molar Refractivity | 35.366099999999996 | RDKit |
