4-[(E)-2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C13H8N2OBrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(4-bromophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C13H8N2OBrF3 |
| Smiles | O=C1N=C(/C=C/c(cc2)ccc2Br)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C13H8BrF3N2O/c14-9-4-1-8(2-5-9)3-6-10-7-11(13(15,16)17)19-12(20)18-10/h1-7H,(H,18,19,20) |
| InChIK | VTCNXOYHQZLWND-UHFFFAOYSA-N |
| TotalMolweight | 345.118 |
| Molweight | 345.118 |
| MonoisotopicMass | 343.977208 |
| CLogP | 3.5514 |
| CLogS | -5.133 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 211.24 |
| Relative PSA | 0.17047 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -7.2693 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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