Back to Search
Molecule
Epirizole
CAS: 18694-40-1 · C11H14N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18694-40-1
- Molecular Formula
- C11H14N4O2
- Molecular Mass
- 234.26 g/mol
Identifiers
CAS Registry Number
18694-40-1
SMILES
COc1cc(C)nc(-n2nc(C)cc2OC)n1
InChI Key
RHAXSHUQNIEUEY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3
Names and Synonyms
- Epirizole Common Name
- Pyrimidine, 4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methyl- Synonym
- Pyrimidine, 4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methyl- Synonym
- 4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine Synonym
- 1-(4-Methyl-6-methoxy-2-pyrimidinyl)-3-methyl-5-methoxypyrazole Synonym
- DA 398 Synonym
- Mepirizole Synonym
- 1-(4-Methoxy-6-methyl-2-pyrimidinyl)-3-methyl-5-methoxypyrazole Synonym
- 4-Methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine Synonym
- 2-(3-Methyl-5-methoxy-1-pyrazolyl)-4-methoxy-6-methylpyrimidine Synonym
- 2-(3-Methoxy-5-methylpyrazol-2-yl)-4-methoxy-6-methylpyrimidine Synonym
- Mebron Synonym
- Epirizole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.26 g/mol | CAS Common Chemistry |
| 234.259 g/mol | RDKit | |
| 235.267 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(=CC1OC)C)N2N=C(C=C2OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHAXSHUQNIEUEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-92 °C | CAS Common Chemistry |
| Name | Epirizole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.06 Ų | RDKit |
| 67.54 Ų | chempirical lib | |
| LogP | 1.2963399999999998 | RDKit |
| 1.2963 | RDKit | |
| Molar Refractivity | 61.732000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 234.111675688 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.
External Resources
Convert
Quick conversion
MW = 234.26 g/mol. Edit any field — others recompute live.
