HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
1-benzyl-6-methyl-2,4(1H,3H)-pyrimidinedione · 1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione · 2,4(1H,3H)-Pyrimidinedione, 6-methyl-1-(phenylmethyl)- · 1-benzyl-6-methyl-2,4(1H,3H)-pyrimidinedione(SALTDATA: FREE)
Identifiers & Physical Properties
| CAS No. | 33443-58-2 |
|---|---|
| Molecular formula | C12H12N2O2 |
| Average molar mass | 216.24 g/mol |
| Monoisotopic mass | 216.08987763 g/mol |
| SMILES | Cc1cc(=O)[nH]c(=O)n1Cc1ccccc1 |
| InChIKey | LXRVJHIISSYWEJ-UHFFFAOYSA-N |
| PubChem CID | 309331 |
| ChEMBL | CHEMBL1499680 |
| DTXSID | DTXSID30309275 |
Chemical & Physical Properties
| XLogP | 1.1 |
|---|---|
| Topological polar surface area | 49.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 330 |
| Solubility | 19.2 [ug/mL] (The mean of the results at pH 7.4) |
| Melting point | 231-232 °C |
| Density | 1.227±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 9.73±0.40(Predicted) |