4-[(E)-2-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C19H11N2O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C19H11N2O4F3 |
| Smiles | O=C1OCc2c1ccc(-c1ccc(/C=C/C(C=C(C(F)(F)F)N3)=NC3=O)o1)c2 |
| InChI | InChI=1S/C19H11F3N2O4/c20-19(21,22)16-8-12(23-18(26)24-16)2-3-13-4-6-15(28-13)10-1-5-14-11(7-10)9-27-17(14)25/h1-8H,9H2,(H,23,24,26) |
| InChIK | ASLULPVJBOZMOJ-UHFFFAOYSA-N |
| TotalMolweight | 388.3 |
| Molweight | 388.3 |
| MonoisotopicMass | 388.067092 |
| CLogP | 2.8193 |
| CLogS | -6.137 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.07 |
| Relative PSA | 0.27089 |
| PolarSurfaceArea | 80.9 |
| Druglikeness | -4.4293 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(E)-2-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one | 2 - 4-[(E)-2-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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