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Pyrimethamine
CAS: 58-14-0 | C12H13ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-14-0
Molecular Formula:
C12H13ClN4
Molecular Mass:
248.72 g/mol
Names and Synonyms:
Pyrimethamine
2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl-
Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-
5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine
4753 R.P.
BW 50-63
Chloridin
Chloridine
Darapram
Daraprim
2,4-Diamino-5-p-chlorophenyl-6-ethylpyrimidine
Malocide
Pyrimethamine
Daraprime
5-(4-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine
5-(P-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine
Darachlor
Malocid
Pirimetamin
Tindurin
Khloridin
Malacid
Pyrimethamin
Pirimecidan
Diaminopyritamin
Erbaprelina
NSC 3061
WR 2978
RP 4753
Tinduring
Identifiers:
SMILES:
CCc1nc(=N)[nH]c(N)c1-c1ccc(Cl)cc1
InChI:
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
Key Properties
Melting Point
233.5 °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 | 248.72 g/mol | CAS Common Chemistry |
| 248.717 g/mol | RDKit | |
| 248.08287409599998 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)C=2C(=NC(=NC2CC)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233.5 °C | CAS Common Chemistry |
| Name | Pyrimethamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.55 Ų | RDKit |
| LogP | 2.35417 | RDKit |
| Molar Refractivity | 68.67880000000002 | RDKit |
