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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 Weight:
143.577 g/mol
Names and Synonyms:
2-Chloro-6-Methyl-4-Pyrimidinamine
2-Chloro-6-methylpyrimidin-4-amine
2-Chloro-6-methylpyrimidin-4-ylamine
NSC 222758
4-Amino-2-chloro-6-methylpyrimidine
2-Chloro-4-amino-6-methylpyrimidine
2-Chloro-6-methyl-4-pyrimidinamine
Pyrimidine, 4-amino-2-chloro-6-methyl-
4-Pyrimidinamine, 2-chloro-6-methyl-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.58 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1N=C(N)C=C(N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6ClN3/c1-3-2-4(7)9-5(6)8-3/h2H,1H3,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FBEIDYLEFVIOEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215 °C None | Legacy Database |
| cas-name | 2-Chloro-6-methyl-4-pyrimidinamine None | Legacy Database |
| LogP | 0.8509899999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.577 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.025024872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.18939999999999 | RDKit |
