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4,6-Dimethylpyrimidine
CAS: 1558-17-4 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1558-17-4
Molecular Formula:
C6H8N2
Molecular Weight:
108.144 g/mol
Names and Synonyms:
4,6-Dimethylpyrimidine
NSC 60686
4,6-Dimethylpyrimidine
Pyrimidine, 4,6-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)ncn1
InChI:
InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3
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 |
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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 | 108.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.09344 | RDKit |
| molecular_mass | 108.14 g/mol | Legacy Database |
| cas-boiling-point | 159 °C None | Legacy Database |
| cas-canonical-smile | N=1C=NC(=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LSBIUXKNVUBKRI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25 °C None | Legacy Database |
| cas-name | 4,6-Dimethylpyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.505999999999993 | RDKit |
