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Molecule
2-Chloro-6-Methyl-4-Pyrimidinamine
CAS: 14394-60-6 · C5H6ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14394-60-6
- Molecular Formula
- C5H6ClN3
- Molecular Mass
- 143.58 g/mol
Identifiers
CAS Registry Number
14394-60-6
SMILES
Cc1cc(=N)[nH]c(Cl)n1
InChI Key
FBEIDYLEFVIOEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H6ClN3/c1-3-2-4(7)9-5(6)8-3/h2H,1H3,(H2,7,8,9)
Names and Synonyms
- 2-Chloro-6-Methyl-4-Pyrimidinamine Systematic Name
- 4-Pyrimidinamine, 2-chloro-6-methyl- Synonym
- Pyrimidine, 4-amino-2-chloro-6-methyl- Synonym
- 2-Chloro-6-methyl-4-pyrimidinamine Synonym
- 2-Chloro-4-amino-6-methylpyrimidine Synonym
- 4-Amino-2-chloro-6-methylpyrimidine Synonym
- NSC 222758 Synonym
- 2-Chloro-6-methylpyrimidin-4-ylamine Synonym
- 2-Chloro-6-methylpyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.58 g/mol | CAS Common Chemistry |
| 143.577 g/mol | RDKit | |
| 143.574 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N)C=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6ClN3/c1-3-2-4(7)9-5(6)8-3/h2H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FBEIDYLEFVIOEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-methyl-4-pyrimidinamine | 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 | 0.8509899999999999 | RDKit |
| 0.851 | RDKit | |
| Molar Refractivity | 34.18939999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 143.025024872 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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.
External Resources
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MW = 143.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6ClN3.
