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Molecule
Pyrimethamine
CAS: 58-14-0 · C12H13ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-14-0
- Molecular Formula
- C12H13ClN4
- Molecular Mass
- 248.72 g/mol
Identifiers
CAS Registry Number
58-14-0
SMILES
CCc1nc(=N)[nH]c(N)c1-c1ccc(Cl)cc1
InChI Key
WKSAUQYGYAYLPV-UHFFFAOYSA-N
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)
Names and Synonyms
- Pyrimethamine Common Name
- 2,4-Pyrimidinediamine, 5-(4-chlorophenyl)-6-ethyl- Synonym
- Pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl- Synonym
- 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine Synonym
- 4753 R.P. Synonym
- BW 50-63 Synonym
- Chloridin Synonym
- Chloridine Synonym
- Darapram Synonym
- Daraprim Synonym
- 2,4-Diamino-5-p-chlorophenyl-6-ethylpyrimidine Synonym
- Malocide Synonym
- Pyrimethamine Synonym
- Daraprime Synonym
- 5-(4-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine Synonym
- 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine Synonym
- 5-(P-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine Synonym
- Darachlor Synonym
- Malocid Synonym
- Pirimetamin Synonym
- Tindurin Synonym
- Khloridin Synonym
- Malacid Synonym
- Pyrimethamin Synonym
- Pirimecidan Synonym
- Diaminopyritamin Synonym
- Erbaprelina Synonym
- NSC 3061 Synonym
- WR 2978 Synonym
- RP 4753 Synonym
- Tinduring Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.72 g/mol | CAS Common Chemistry |
| 248.717 g/mol | RDKit | |
| 248.714 g/mol | chempirical lib | |
| 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 |
| 2.3542 | RDKit | |
| Molar Refractivity | 68.67880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 248.08287409599998 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.
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MW = 248.72 g/mol. Edit any field — others recompute live.
