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2-Chloro-6-Methyl-4-Pyrimidinamine
CAS: 14394-60-6 | C5H6ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14394-60-6
Molecular Formula:
C5H6ClN3
Molecular Mass:
143.58 g/mol
Names and Synonyms:
2-Chloro-6-Methyl-4-Pyrimidinamine
4-Pyrimidinamine, 2-chloro-6-methyl-
Pyrimidine, 4-amino-2-chloro-6-methyl-
2-Chloro-6-methyl-4-pyrimidinamine
2-Chloro-4-amino-6-methylpyrimidine
4-Amino-2-chloro-6-methylpyrimidine
NSC 222758
2-Chloro-6-methylpyrimidin-4-ylamine
2-Chloro-6-methylpyrimidin-4-amine
Identifiers:
SMILES:
Cc1cc(=N)[nH]c(Cl)n1
InChI:
InChI=1S/C5H6ClN3/c1-3-2-4(7)9-5(6)8-3/h2H,1H3,(H2,7,8,9)
Key Properties
Melting Point
215 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.58 g/mol | CAS Common Chemistry |
| 143.577 g/mol | RDKit | |
| 143.025024872 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 34.18939999999999 | RDKit |
