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Primidone
CAS: 125-33-7 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125-33-7
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
Primidone
4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-phenyl-
5-Ethyldihydro-5-phenyl-4,6(1H,5H)-pyrimidinedione
Roe 101
2-Desoxyphenobarbital
5-Ethylhexahydro-5-phenylpyrimidine-4,6-dione
5-Ethyl-5-phenylhexahydropyrimidine-4,6-dione
Misodine
Mizodin
Mylepsin
Mysoline
5-Phenyl-5-ethyl-hexahydropyrimidine-4,6-dione
Primaclone
Primidone
Hexamidine
Sertan
2-Deoxyphenobarbital
Pyrimidone Medi-pets
Lepimidin
Mizolin
Milepsin
Primakton
Primidon
Primacone
Misolyne
Mysedon
Hexamidine (antiepileptic)
Hexamydin
Liskantin
Neurosyn
Resimatil
NSC 41701
5-Ethyl-5-phenyl-1,3-diazinane-4,6-dione
Identifiers:
SMILES:
CCC1(c2ccccc2)C(O)=NCN=C1O
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)
Key Properties
Melting Point
281-282 °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 | 218.26 g/mol | CAS Common Chemistry |
| 218.25599999999994 g/mol | RDKit | |
| 218.105527688 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 | RDKit |
