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Molecule
6-Chloro-1,3-Dimethyl-2,4(1H,3H)-Pyrimidinedione
CAS: 6972-27-6 · C6H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6972-27-6
- Molecular Formula
- C6H7ClN2O2
- Molecular Mass
- 174.59 g/mol
Identifiers
CAS Registry Number
6972-27-6
SMILES
Cn1c(Cl)cc(=O)n(C)c1=O
InChI Key
VATQPUHLFQHDBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3
Names and Synonyms
- 6-Chloro-1,3-Dimethyl-2,4(1H,3H)-Pyrimidinedione Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 6-chloro-1,3-dimethyl- Synonym
- Uracil, 6-chloro-1,3-dimethyl- Synonym
- 6-Chloro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
- 1,3-Dimethyl-6-chlorouracil Synonym
- 6-Chloro-1,3-dimethyluracil Synonym
- 4-Chloro-1,3-dimethyluracil Synonym
- 6-Chloro-1,3-dimethyl-2,4-dioxopyrimidine Synonym
- 6-Chloro-1,3-dimethylpyrimidine-2,4-dione Synonym
- NSC 61919 Synonym
- 6-Chloro-1,3-dimethylpyrimidine-2,4(1H,3H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.59 g/mol | CAS Common Chemistry |
| 174.58699999999996 g/mol | RDKit | |
| 174.587 g/mol | RDKit | |
| 174.584 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(Cl)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VATQPUHLFQHDBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | 6-Chloro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| LogP | -0.26259999999999994 | RDKit |
| -0.2626 | RDKit | |
| Molar Refractivity | 41.934000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 174.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 174.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2O2.
