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Molecule
4,6-Dichloro-2-Pyrimidinamine
CAS: 56-05-3 · C4H3Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-05-3
- Molecular Formula
- C4H3Cl2N3
- Molecular Mass
- 164.00 g/mol
Identifiers
CAS Registry Number
56-05-3
SMILES
N=c1nc(Cl)cc(Cl)[nH]1
InChI Key
JPZOAVGMSDSWSW-UHFFFAOYSA-N
InChI
InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
Names and Synonyms
- 4,6-Dichloro-2-Pyrimidinamine Synonym
- 2-Pyrimidinamine, 4,6-dichloro- Synonym
- Pyrimidine, 2-amino-4,6-dichloro- Synonym
- 4,6-Dichloro-2-pyrimidinamine Synonym
- 2-Amino-4,6-dichloropyrimidine Synonym
- Py 11 Synonym
- 4,6-Dichloro-2-aminopyrimidine Synonym
- NSC 18698 Synonym
- (4,6-Dichloropyrimidin-2-yl)amine Synonym
- 2-Amino-4,6-dichloro-2-pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.00 g/mol | CAS Common Chemistry |
| 163.995 g/mol | RDKit | |
| 163.989 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3Cl2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JPZOAVGMSDSWSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-pyrimidinamine | CAS Common Chemistry |
| LogP | 1.19597 | RDKit |
| 1.196 | RDKit | |
| 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 |
| Molar Refractivity | 34.462399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.970402456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
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 = 164.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3Cl2N3.
