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Molecule
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
Identifiers
CAS Registry Number
6981-18-6
SMILES
COc1cc(C)c(Cc2c[nH]c(=N)[nH]c2=N)cc1OC
InChI Key
KEEYRKYKLYARHO-UHFFFAOYSA-N
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)
Names and Synonyms
- Ormetoprim Common Name
- 2,4-Pyrimidinediamine, 5-[(4,5-dimethoxy-2-methylphenyl)methyl]- Synonym
- Pyrimidine, 2,4-diamino-5-(6-methylveratryl)- Synonym
- 5-[(4,5-Dimethoxy-2-methylphenyl)methyl]-2,4-pyrimidinediamine Synonym
- 2,4-Diamino-5-(4,5-dimethoxy-2-methylbenzyl)pyrimidine Synonym
- 2,4-Diamino-5-(2-methyl-4,5-dimethoxybenzyl)pyrimidine Synonym
- Ormetoprim Synonym
- 2,4-Diamino-5-(6-methylveratryl)pyrimidine Synonym
- 2,4-Diamino-5-(2′-methyl-4′,5′-dimethoxybenzyl)pyrimidine Synonym
- 2,4-Diamino-5-(4′,5′-dimethoxy-2′-methylbenzyl)pyrimidine Synonym
- 2,4-Diamino-5-(3,4-dimethoxy-6-methylbenzyl)pyrimidine Synonym
- Ormethoprim Synonym
- Ro 5-9754 Synonym
- NSC 95072 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.32 g/mol | CAS Common Chemistry |
| 274.32400000000007 g/mol | RDKit | |
| 274.324 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 |
| 1.2182 | RDKit | |
| 1.18 | chempirical lib | |
| Molar Refractivity | 73.94180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 274.142975816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 274.32 g/mol. Edit any field — others recompute live.
