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Molecule
4,6-Dichloro-2,5-Pyrimidinediamine
CAS: 55583-59-0 · C4H4Cl2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55583-59-0
- Molecular Formula
- C4H4Cl2N4
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
55583-59-0
SMILES
N=c1nc(Cl)c(N)c(Cl)[nH]1
InChI Key
ZXWGHENZKVQKPX-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10)
Names and Synonyms
- 4,6-Dichloro-2,5-Pyrimidinediamine Systematic Name
- 2,5-Pyrimidinediamine, 4,6-dichloro- Synonym
- 4,6-Dichloro-2,5-pyrimidinediamine Synonym
- 2,5-Diamino-4,6-dichloropyrimidine Synonym
- NSC 176971 Synonym
- 4,6-Dichloropyrimidine-2,5-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.01 g/mol | CAS Common Chemistry |
| 179.01000000000002 g/mol | RDKit | |
| 179.004 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Cl2N4/c5-2-1(7)3(6)10-4(8)9-2/h7H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXWGHENZKVQKPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-191 °C (decomp) | CAS Common Chemistry |
| Name | 4,6-Dichloro-2,5-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55000000000001 Ų | RDKit |
| 78.55 Ų | RDKit | |
| LogP | 0.77817 | RDKit |
| 0.7782 | RDKit | |
| Molar Refractivity | 38.87479999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.98130148799999 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.
External Resources
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MW = 179.01 g/mol. Edit any field — others recompute live.
