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Molecule
2-Amino-4,6-Dimethylpyrimidine
CAS: 767-15-7 · C6H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 767-15-7
- Molecular Formula
- C6H9N3
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
767-15-7
SMILES
Cc1cc(C)[nH]c(=N)n1
InChI Key
IDQNBVFPZMCDDN-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
Names and Synonyms
- 2-Amino-4,6-Dimethylpyrimidine Synonym
- 2-Pyrimidinamine, 4,6-dimethyl- Synonym
- Pyrimidine, 2-amino-4,6-dimethyl- Synonym
- 4,6-Dimethyl-2-pyrimidinamine Synonym
- 2-Amino-4,6-dimethylpyrimidine Synonym
- 4,6-Dimethyl-2-aminopyrimidine Synonym
- NSC 3278 Synonym
- (4,6-Dimethylpyrimidin-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.159 g/mol | RDKit | |
| Canonical SMILES | N=1C(=NC(=CC1C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IDQNBVFPZMCDDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | 2-Amino-4,6-dimethylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.50601 | RDKit |
| 0.506 | RDKit | |
| Molar Refractivity | 33.916399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 123.07964728799999 g/mol | RDKit |
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
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MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3.
