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Molecule
5-Acetyl-2,4(1H,3H)-Pyrimidinedione
CAS: 6214-65-9 · C6H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6214-65-9
- Molecular Formula
- C6H6N2O3
- Molecular Mass
- 154.13 g/mol
Identifiers
CAS Registry Number
6214-65-9
SMILES
CC(=O)c1cnc(O)nc1O
InChI Key
YNYDWEIQSDFDLK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
Names and Synonyms
- 5-Acetyl-2,4(1H,3H)-Pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-acetyl- Synonym
- Uracil, 5-acetyl- Synonym
- 5-Acetyl-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Acetouracil Synonym
- 5-Acetyluracil Synonym
- NSC 34716 Synonym
- 1-(2,4-Dihydroxy-pyrimidin-5-yl)-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.13 g/mol | CAS Common Chemistry |
| 154.125 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 |
| 82.25 Ų | chempirical lib | |
| LogP | 0.09039999999999992 | RDKit |
| 0.0904 | RDKit | |
| Molar Refractivity | 35.366099999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 154.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 154.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O3.
