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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
Names and Synonyms:
Trimethoprim
Tiempe
Wellcoprim
Trimopan
Monotrim
Proloprim
2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-
Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-
5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine
BW 56-72
2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine
Syraprim
Trimethoprim
NIH 204
2,4-Diamino-5-(3′,4′,5′-trimethoxybenzyl)pyrimidine
Trimethioprim
Trimetoprim
Triprim
Trimpex
Trimanyl
Instalac
Trimogal
Uretrim
NSC 106568
Infectotrimet
Identifiers:
SMILES:
COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC
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)
Key Properties
Melting Point
199-203 °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 | 290.32 g/mol | CAS Common Chemistry |
| 290.3230000000001 g/mol | RDKit | |
| 290.13789043599996 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 |
| Molar Refractivity | 75.75680000000003 | RDKit |
