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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 Weight:
124.143 g/mol
Names and Synonyms:
2-Hydroxy-4,6-Dimethylpyrimidine
2(1H)-Pyrimidinone, 4,6-dimethyl-
2-Pyrimidinol, 4,6-dimethyl-
2(1H)-Pyrimidone, 4,6-dimethyl-
4,6-Dimethyl-2(1H)-pyrimidinone
4,6-Dimethyl-2-pyrimidinol
2-Hydroxy-4,6-dimethylpyrimidine
4,6-Dimethyl-2-hydroxypyrimidine
4,6-Dimethyl-1,2-dihydro-2-pyrimidone
4,6-Dimethyl-2(1H)-pyrimidone
4,6-Dimethyl-2-pyrimidone
4,6-Dimethyl-1,2-dihydropyrimidin-2-one
Identifiers:
SMILES:
Cc1cc(C)nc(O)n1
InChI:
InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.79904 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| density | 1.29 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1N=C(C=C(N1)C)C None | Legacy Database |
| cas-density | 1.29 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=WHEQVHAIRSPYDK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 197 °C None | Legacy Database |
| cas-name | 2-Hydroxy-4,6-dimethylpyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.17079999999999 | RDKit |
