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Molecule
4-Amino-6-Methylpyrimidine
CAS: 3435-28-7 · C5H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3435-28-7
- Molecular Formula
- C5H7N3
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
3435-28-7
SMILES
Cc1cc(=N)[nH]cn1
InChI Key
LAERIBHKDNBVOO-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)
Names and Synonyms
- 4-Amino-6-Methylpyrimidine Synonym
- 4-Pyrimidinamine, 6-methyl- Synonym
- Pyrimidine, 4-amino-6-methyl- Synonym
- 6-Methyl-4-pyrimidinamine Synonym
- 4-Amino-6-methylpyrimidine Synonym
- (6-Methylpyrimidin-4-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.132 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LAERIBHKDNBVOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | 4-Amino-6-methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.19759000000000004 | RDKit |
| 0.1976 | RDKit | |
| Molar Refractivity | 29.179399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 109.06399722399999 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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3.
