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Molecule
4,6-Dichloro-5-Methoxypyrimidine
CAS: 5018-38-2 · C5H4Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5018-38-2
- Molecular Formula
- C5H4Cl2N2O
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
5018-38-2
SMILES
COc1c(Cl)ncnc1Cl
InChI Key
IJQIGKLDBGKSNT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
Names and Synonyms
- 4,6-Dichloro-5-Methoxypyrimidine Synonym
- Pyrimidine, 4,6-dichloro-5-methoxy- Synonym
- 4,6-Dichloro-5-methoxypyrimidine Synonym
- NSC 252184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.01 g/mol | CAS Common Chemistry |
| 179.006 g/mol | RDKit | |
| 179.0 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(Cl)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJQIGKLDBGKSNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-5-methoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.7919999999999998 | RDKit |
| 1.792 | RDKit | |
| Molar Refractivity | 38.604000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 177.970068108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Cl2N2O.
