Back to Search
Molecule
1,3-Dimethyl-5-Phenyl-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 7391-66-4 · C12H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7391-66-4
- Molecular Formula
- C12H12N2O3
- Molecular Mass
- 232.24 g/mol
Identifiers
CAS Registry Number
7391-66-4
SMILES
CN1C(=O)C(c2ccccc2)C(=O)N(C)C1=O
InChI Key
UGFMJBRXTRUGJC-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
Names and Synonyms
- 1,3-Dimethyl-5-Phenyl-2,4,6(1H,3H,5H)-Pyrimidinetrione Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-phenyl- Synonym
- Barbituric acid, 1,3-dimethyl-5-phenyl- Synonym
- 1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 1,3-Dimethyl-5-phenylbarbituric acid Synonym
- NSC 125776 Synonym
- NSC 128098 Synonym
- 1,3-Dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione Synonym
- 1,3-Dimethyl-5-phenyl-pyrimidine-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.23899999999998 g/mol | RDKit | |
| 232.239 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)C(C=2C=CC=CC2)C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGFMJBRXTRUGJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.0-140.5 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.690000000000005 Ų | RDKit |
| 57.69 Ų | RDKit | |
| 57.23 Ų | chempirical lib | |
| LogP | 0.8206 | RDKit |
| 0.88 | chempirical lib | |
| Molar Refractivity | 60.11900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 232.084792244 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 = 232.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O3.
