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Molecule
5-Amino-4,6-Dichloropyrimidine
CAS: 5413-85-4 · C4H3Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5413-85-4
- Molecular Formula
- C4H3Cl2N3
- Molecular Mass
- 164.00 g/mol
Identifiers
CAS Registry Number
5413-85-4
SMILES
Nc1c(Cl)ncnc1Cl
InChI Key
NIGDWBHWHVHOAD-UHFFFAOYSA-N
InChI
InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
Names and Synonyms
- 5-Amino-4,6-Dichloropyrimidine Systematic Name
- 5-Pyrimidinamine, 4,6-dichloro- Synonym
- Pyrimidine, 5-amino-4,6-dichloro- Synonym
- 4,6-Dichloro-5-pyrimidinamine Synonym
- 5-Amino-4,6-dichloropyrimidine Synonym
- 4,6-Dichloro-5-aminopyrimidine Synonym
- 4,6-Dichloropyrimidin-5-ylamine Synonym
- NSC 7851 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 | ClC1=NC=NC(Cl)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NIGDWBHWHVHOAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 5-Amino-4,6-dichloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| 50.74 Ų | chempirical lib | |
| LogP | 1.3656 | RDKit |
| Molar Refractivity | 36.4644 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
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.
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MW = 164.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3Cl2N3.
