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Molecule
2,4-Diamino-6-Chloropyrimidine
CAS: 156-83-2 · C4H5ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156-83-2
- Molecular Formula
- C4H5ClN4
- Molecular Mass
- 144.57 g/mol
Identifiers
CAS Registry Number
156-83-2
SMILES
N=c1cc(Cl)[nH]c(=N)[nH]1
InChI Key
QJIUMVUZDYPQRT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
Names and Synonyms
- 2,4-Diamino-6-Chloropyrimidine Synonym
- 2,4-Pyrimidinediamine, 6-chloro- Synonym
- Pyrimidine, 2,4-diamino-6-chloro- Synonym
- 6-Chloro-2,4-pyrimidinediamine Synonym
- 2,4-Diamino-6-chloropyrimidine Synonym
- 2,6-Diamino-4-chloropyrimidine Synonym
- 4-Chloro-2,6-diaminopyrimidine Synonym
- 6-Chloro-2,4-diaminopyrimidine Synonym
- NSC 8818 Synonym
- 6-Chloropyrimidine-2,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI | InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QJIUMVUZDYPQRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 144.57 g/mol | CAS Common Chemistry |
| 144.56500000000003 g/mol | RDKit | |
| 144.565 g/mol | RDKit | |
| 144.562 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(N)C1)N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | 2,4-Diamino-6-chloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.28 Ų | RDKit |
| LogP | -0.044859999999999955 | RDKit |
| -0.0449 | RDKit | |
| Molar Refractivity | 31.862800000000004 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 144.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClN4.
