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Molecule
2-Hydroxy-4,6-Dimethylpyrimidine
CAS: 108-79-2 · C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108-79-2
- Molecular Formula
- C6H8N2O
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
108-79-2
SMILES
Cc1cc(C)nc(O)n1
InChI Key
WHEQVHAIRSPYDK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
Names and Synonyms
- 2-Hydroxy-4,6-Dimethylpyrimidine Synonym
- 2(1H)-Pyrimidinone, 4,6-dimethyl- Synonym
- 2-Pyrimidinol, 4,6-dimethyl- Synonym
- 2(1H)-Pyrimidone, 4,6-dimethyl- Synonym
- 4,6-Dimethyl-2(1H)-pyrimidinone Synonym
- 4,6-Dimethyl-2-pyrimidinol Synonym
- 2-Hydroxy-4,6-dimethylpyrimidine Synonym
- 4,6-Dimethyl-2-hydroxypyrimidine Synonym
- 4,6-Dimethyl-1,2-dihydro-2-pyrimidone Synonym
- 4,6-Dimethyl-2(1H)-pyrimidone Synonym
- 4,6-Dimethyl-2-pyrimidone Synonym
- 4,6-Dimethyl-1,2-dihydropyrimidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.143 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.29 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WHEQVHAIRSPYDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-4,6-dimethylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.79904 | RDKit |
| 0.799 | RDKit | |
| Molar Refractivity | 33.17079999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 124.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 124.14 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O.
