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Molecule
6-Chloro-3-Methyl-2,4(1H,3H)-Pyrimidinedione
CAS: 4318-56-3 · C5H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4318-56-3
- Molecular Formula
- C5H5ClN2O2
- Molecular Mass
- 160.56 g/mol
Identifiers
CAS Registry Number
4318-56-3
SMILES
Cn1c(O)nc(Cl)cc1=O
InChI Key
SGLXGFAZAARYJY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
Names and Synonyms
- 6-Chloro-3-Methyl-2,4(1H,3H)-Pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, 6-chloro-3-methyl- Synonym
- Uracil, 6-chloro-3-methyl- Synonym
- 6-Chloro-3-methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 6-Chloro-3-methyluracil Synonym
- 3-Methyl-6-chlorouracil Synonym
- 6-Chloro-3-methylpyrimidine-2,4(1H,3H)-dione Synonym
- NSC 55976 Synonym
- 6-Chloro-3-methylpyrimidine-2,4-dione Synonym
- 6-Chloro-2-hydroxy-3-methylpyrimidin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.56 g/mol | CAS Common Chemistry |
| 160.557 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(Cl)NC(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SGLXGFAZAARYJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-279 °C | CAS Common Chemistry |
| Name | 6-Chloro-3-methyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 0.13929999999999992 | RDKit |
| 0.1393 | RDKit | |
| Molar Refractivity | 36.152800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 160.00395508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 160.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O2.
