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Molecule
Trimethoprim
CAS: 738-70-5 · C14H18N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 738-70-5
- Molecular Formula
- C14H18N4O3
- Molecular Mass
- 290.32 g/mol
Identifiers
CAS Registry Number
738-70-5
SMILES
COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC
InChI Key
IEDVJHCEMCRBQM-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
Names and Synonyms
- Trimethoprim Synonym
- Tiempe Synonym
- Wellcoprim Synonym
- Trimopan Synonym
- Monotrim Synonym
- Proloprim Synonym
- 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]- Synonym
- Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)- Synonym
- 5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine Synonym
- BW 56-72 Synonym
- 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine Synonym
- Syraprim Synonym
- Trimethoprim Synonym
- NIH 204 Synonym
- 2,4-Diamino-5-(3′,4′,5′-trimethoxybenzyl)pyrimidine Synonym
- Trimethioprim Synonym
- Trimetoprim Synonym
- Triprim Synonym
- Trimpex Synonym
- Trimanyl Synonym
- Instalac Synonym
- Trimogal Synonym
- Uretrim Synonym
- NSC 106568 Synonym
- Infectotrimet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.32 g/mol | CAS Common Chemistry |
| 290.3230000000001 g/mol | RDKit | |
| 290.323 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C(=NC1N)N)CC2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-203 °C | CAS Common Chemistry |
| Name | Trimethoprim | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.97 Ų | RDKit |
| LogP | 0.9183399999999997 | RDKit |
| 0.9183 | RDKit | |
| 0.89 | chempirical lib | |
| Molar Refractivity | 75.75680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 290.13789043599996 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 = 290.32 g/mol. Edit any field — others recompute live.
