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Molecule
Primidone
CAS: 125-33-7 · C12H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125-33-7
- Molecular Formula
- C12H14N2O2
- Molecular Mass
- 218.26 g/mol
Identifiers
CAS Registry Number
125-33-7
SMILES
CCC1(c2ccccc2)C(O)=NCN=C1O
InChI Key
DQMZLTXERSFNPB-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
Names and Synonyms
- Primidone Common Name
- 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl- Synonym
- 5-Ethyldihydro-5-phenyl-4,6(1H,5H)-pyrimidinedione Synonym
- Roe 101 Synonym
- 2-Desoxyphenobarbital Synonym
- 5-Ethylhexahydro-5-phenylpyrimidine-4,6-dione Synonym
- 5-Ethyl-5-phenylhexahydropyrimidine-4,6-dione Synonym
- Misodine Synonym
- Mizodin Synonym
- Mylepsin Synonym
- Mysoline Synonym
- 5-Phenyl-5-ethyl-hexahydropyrimidine-4,6-dione Synonym
- Primaclone Synonym
- Primidone Synonym
- Hexamidine Synonym
- Sertan Synonym
- 2-Deoxyphenobarbital Synonym
- Pyrimidone Medi-pets Synonym
- Lepimidin Synonym
- Mizolin Synonym
- Milepsin Synonym
- Primakton Synonym
- Primidon Synonym
- Primacone Synonym
- Misolyne Synonym
- Mysedon Synonym
- Hexamidine (antiepileptic) Synonym
- Hexamydin Synonym
- Liskantin Synonym
- Neurosyn Synonym
- Resimatil Synonym
- NSC 41701 Synonym
- 5-Ethyl-5-phenyl-1,3-diazinane-4,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.26 g/mol | CAS Common Chemistry |
| 218.25599999999994 g/mol | RDKit | |
| 218.256 g/mol | RDKit | |
| Canonical SMILES | O=C1NCNC(=O)C1(C=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 281-282 °C | CAS Common Chemistry |
| Name | Primidone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 2.2185 | RDKit |
| Molar Refractivity | 63.40560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 218.105527688 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 = 218.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14N2O2.
