4-[(E)-2-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C20H12N2O2Cl2F4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-[(E)-2-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is not a drug-like molecule.
| MolName | 4-[(E)-2-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C20H12N2O2Cl2F4 |
| Smiles | O=C1N=C(/C=C/c2cc(Cl)cc(Cl)c2OCc(cccc2)c2F)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C20H12Cl2F4N2O2/c21-13-7-11(5-6-14-9-17(20(24,25)26)28-19(29)27-14)18(15(22)8-13)30-10-12-3-1-2-4-16(12)23/h1-9H,10H2,(H,27,28,29) |
| InChIK | AHWVRGTZEHKRIB-UHFFFAOYSA-N |
| TotalMolweight | 459.225 |
| Molweight | 459.225 |
| MonoisotopicMass | 458.021194 |
| CLogP | 5.4871 |
| CLogS | -7.426 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 313.32 |
| Relative PSA | 0.14685 |
| PolarSurfaceArea | 50.69 |
| Druglikeness | -5.5777 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(E)-2-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one | 2 - 4-[(E)-2-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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