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Ormetoprim
CAS: 6981-18-6 | C14H18N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6981-18-6
Molecular Formula:
C14H18N4O2
Molecular Mass:
274.32 g/mol
Names and Synonyms:
Ormetoprim
2,4-Pyrimidinediamine, 5-[(4,5-dimethoxy-2-methylphenyl)methyl]-
Pyrimidine, 2,4-diamino-5-(6-methylveratryl)-
5-[(4,5-Dimethoxy-2-methylphenyl)methyl]-2,4-pyrimidinediamine
2,4-Diamino-5-(4,5-dimethoxy-2-methylbenzyl)pyrimidine
2,4-Diamino-5-(2-methyl-4,5-dimethoxybenzyl)pyrimidine
Ormetoprim
2,4-Diamino-5-(6-methylveratryl)pyrimidine
2,4-Diamino-5-(2′-methyl-4′,5′-dimethoxybenzyl)pyrimidine
2,4-Diamino-5-(4′,5′-dimethoxy-2′-methylbenzyl)pyrimidine
2,4-Diamino-5-(3,4-dimethoxy-6-methylbenzyl)pyrimidine
Ormethoprim
Ro 5-9754
NSC 95072
Identifiers:
SMILES:
COc1cc(C)c(Cc2c[nH]c(=N)[nH]c2=N)cc1OC
InChI:
InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
Key Properties
Melting Point
230 °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 | 274.32 g/mol | CAS Common Chemistry |
| 274.32400000000007 g/mol | RDKit | |
| 274.142975816 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C(=NC1N)N)CC2=CC(OC)=C(OC)C=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KEEYRKYKLYARHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Ormetoprim | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.74 Ų | RDKit |
| LogP | 1.21816 | RDKit |
| Molar Refractivity | 73.94180000000001 | RDKit |
