4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C13H8N2OClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(2-chlorophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C13H8N2OClF3 |
| Smiles | O=C1N=C(/C=C/c(cccc2)c2Cl)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C13H8ClF3N2O/c14-10-4-2-1-3-8(10)5-6-9-7-11(13(15,16)17)19-12(20)18-9/h1-7H,(H,18,19,20) |
| InChIK | LDFGNWZKYZZUNW-UHFFFAOYSA-N |
| TotalMolweight | 300.667 |
| Molweight | 300.667 |
| MonoisotopicMass | 300.027724 |
| CLogP | 3.4322 |
| CLogS | -5.035 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 208.03 |
| Relative PSA | 0.1731 |
| PolarSurfaceArea | 41.46 |
| Druglikeness | -5.4078 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| 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 | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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