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Molecule
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
Identifiers
CAS Registry Number
72846-00-5
SMILES
O=C1N=C(O)C(c2ccccc2)C(=O)N1Cc1ccccc1
InChI Key
KCWWCWMGJOWTMY-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Phenyl-1-(Phenylmethyl)-2,4,6(1H,3H,5H)-Pyrimidinetrione Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- Synonym
- 5-Phenyl-1-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione Synonym
- 5-Phenyl-1-benzylbarbituric acid Synonym
- 1-Benzyl-5-phenylbarbituric acid Synonym
- 1-Benzyl-5-phenyl-1,3-diazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 294.30999999999995 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 |
| 69.97 Ų | RDKit | |
| 69.74 Ų | chempirical lib | |
| LogP | 2.8891000000000018 | RDKit |
| 2.8891 | RDKit | |
| Molar Refractivity | 81.63480000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 294.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 294.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14N2O3.
