Back to Search
5-Phenyl-1-(Phenylmethyl)-2,4,6(1H,3H,5H)-Pyrimidinetrione
CAS: 72846-00-5 | C17H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72846-00-5
Molecular Formula:
C17H14N2O3
Molecular Mass:
294.31 g/mol
Names and Synonyms:
5-Phenyl-1-(Phenylmethyl)-2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
5-Phenyl-1-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-Phenyl-1-benzylbarbituric acid
1-Benzyl-5-phenylbarbituric acid
1-Benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
Identifiers:
SMILES:
O=C1N=C(O)C(c2ccccc2)C(=O)N1Cc1ccccc1
InChI:
InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
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 | 294.31 g/mol | CAS Common Chemistry |
| 294.30999999999995 g/mol | RDKit | |
| 294.100442308 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C=2C=CC=CC2)C(=O)N1CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=KCWWCWMGJOWTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Phenyl-1-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.96999999999998 Ų | RDKit |
| LogP | 2.8891000000000018 | RDKit |
| Molar Refractivity | 81.63480000000004 | RDKit |
