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Molecule
2-Hydroxy-4,6-Dimethylpyrimidine Hydrochloride
CAS: 34289-60-6 · C6H9ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34289-60-6
- Molecular Formula
- C6H9ClN2O
- Molecular Mass
- 160.60 g/mol
Identifiers
CAS Registry Number
34289-60-6
SMILES
Cc1cc(C)nc(O)n1.Cl
InChI Key
IFXXETYYSLJRNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);1H
Names and Synonyms
- 2-Hydroxy-4,6-Dimethylpyrimidine Hydrochloride Synonym
- 2(1H)-Pyrimidinone, 4,6-dimethyl-, hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, 4,6-dimethyl-, monohydrochloride Synonym
- 2-Pyrimidinol, 4,6-dimethyl-, hydrochloride Synonym
- 2-Hydroxy-4,6-dimethylpyrimidine hydrochloride Synonym
- 4,6-Dimethyl-2(1H)-pyrimidinone hydrochloride Synonym
- 4,6-Dimethylpyrimidin-2-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.60 g/mol | CAS Common Chemistry |
| 160.604 g/mol | RDKit | |
| 160.601 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IFXXETYYSLJRNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxy-4,6-dimethylpyrimidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.22084 | RDKit |
| 1.2208 | RDKit | |
| 1.19 | chempirical lib | |
| Molar Refractivity | 40.41880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 160.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 160.60 g/mol. Edit any field — others recompute live.
