Back to Search
Molecule
2,6-Dimethyl-4(3H)-Pyrimidinone
CAS: 6622-92-0 · C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6622-92-0
- Molecular Formula
- C6H8N2O
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
6622-92-0
SMILES
Cc1cc(O)nc(C)n1
InChI Key
UQFHLJKWYIJISA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)
Names and Synonyms
- 2,6-Dimethyl-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 2,6-dimethyl- Synonym
- 4(1H)-Pyrimidinone, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-4(3H)-pyrimidinone Synonym
- 2,4-Dimethyl-6-hydroxypyrimidine Synonym
- 6-Hydroxy-2,4-dimethylpyrimidine Synonym
- 4-Hydroxy-2,6-dimethylpyrimidine Synonym
- 2,6-Dimethyl-4-hydroxypyrimidine Synonym
- 2,6-Dimethylpyrimidin-4-one Synonym
- 2,6-Dimethyl-4-pyrimidinol Synonym
- NSC 54507 Synonym
- 2,6-Dimethyl-1H-pyrimidin-4-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 | |
| Canonical SMILES | O=C1N=C(NC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UQFHLJKWYIJISA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-194 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4(3H)-pyrimidinone | 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 | 0.7990399999999998 | 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 |
| Boiling Point | 111 °C @ 0.5 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O.
