Back to Search
2,4-Diamino-6-Chloropyrimidine
CAS: 156-83-2 | C4H5ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
156-83-2
Molecular Formula:
C4H5ClN4
Molecular Mass:
144.57 g/mol
Names and Synonyms:
2,4-Diamino-6-Chloropyrimidine
2,4-Pyrimidinediamine, 6-chloro-
Pyrimidine, 2,4-diamino-6-chloro-
6-Chloro-2,4-pyrimidinediamine
2,4-Diamino-6-chloropyrimidine
2,6-Diamino-4-chloropyrimidine
4-Chloro-2,6-diaminopyrimidine
6-Chloro-2,4-diaminopyrimidine
NSC 8818
6-Chloropyrimidine-2,4-diamine
Identifiers:
SMILES:
N=c1cc(Cl)[nH]c(=N)[nH]1
InChI:
InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
Key Properties
Melting Point
200-201 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.57 g/mol | CAS Common Chemistry |
| 144.56500000000003 g/mol | RDKit | |
| 144.02027384 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N=C(N)C1)N | CAS Common Chemistry |
| 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 |
| 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 |
| Molar Refractivity | 31.862800000000004 | RDKit |
