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Molecule
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 Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
1558-17-4
SMILES
Cc1cc(C)ncn1
InChI Key
LSBIUXKNVUBKRI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3
Names and Synonyms
- 4,6-Dimethylpyrimidine Systematic Name
- Pyrimidine, 4,6-dimethyl- Synonym
- 4,6-Dimethylpyrimidine Synonym
- NSC 60686 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSBIUXKNVUBKRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 4,6-Dimethylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.09344 | RDKit |
| 1.0934 | RDKit | |
| Molar Refractivity | 31.505999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 108.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
