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Molecule
6-Chloro-4,5-Pyrimidinediamine
CAS: 4316-98-7 · C4H5ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4316-98-7
- Molecular Formula
- C4H5ClN4
- Molecular Mass
- 144.57 g/mol
Identifiers
CAS Registry Number
4316-98-7
SMILES
N=c1[nH]cnc(Cl)c1N
InChI Key
VNSFICAUILKARD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
Names and Synonyms
- 6-Chloro-4,5-Pyrimidinediamine Synonym
- 4,5-Pyrimidinediamine, 6-chloro- Synonym
- Pyrimidine, 4,5-diamino-6-chloro- Synonym
- 6-Chloro-4,5-pyrimidinediamine Synonym
- 4,5-Diamino-6-chloropyrimidine Synonym
- NSC 36907 Synonym
- 6-Chloropyrimidine-4,5-diamine Synonym
- 5,6-Diamino-4-chloropyrimidine Synonym
- 4-Chloropyrimidine-5,6-diamine Synonym
- 6-Chloro-4,5-diaminopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.57 g/mol | CAS Common Chemistry |
| 144.565 g/mol | RDKit | |
| 144.562 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(N)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VNSFICAUILKARD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C (decomp) | CAS Common Chemistry |
| Name | 6-Chloro-4,5-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55 Ų | RDKit |
| LogP | 0.12477000000000021 | RDKit |
| 0.1248 | RDKit | |
| Molar Refractivity | 33.8648 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.02027384 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
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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 = 144.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClN4.
