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4,6-Dichloro-2-Methyl-5-Pyrimidinamine
CAS: 39906-04-2 | C5H5Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39906-04-2
Molecular Formula:
C5H5Cl2N3
Molecular Mass:
178.02 g/mol
Names and Synonyms:
4,6-Dichloro-2-Methyl-5-Pyrimidinamine
5-Pyrimidinamine, 4,6-dichloro-2-methyl-
Pyrimidine, 5-amino-4,6-dichloro-2-methyl-
4,6-Dichloro-2-methyl-5-pyrimidinamine
5-Amino-4,6-dichloro-2-methylpyrimidine
4,6-Dichloro-2-methylpyrimidin-5-amine
2-Methyl-4,6-dichloro-5-aminopyrimidine
4,6-Dichloro-2-methylpyrimidin-5-ylamine
Identifiers:
SMILES:
Cc1nc(Cl)c(N)c(Cl)n1
InChI:
InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3
Key Properties
Melting Point
70-72 °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 | 178.02 g/mol | CAS Common Chemistry |
| 178.02200000000002 g/mol | RDKit | |
| 176.98605252 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FKRXXAMAHOGYNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-methyl-5-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| LogP | 1.6740199999999998 | RDKit |
| Molar Refractivity | 41.2014 | RDKit |
