5-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C17H10N2O2BrF3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
5-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 5-[(E)-2-[5-(4-bromophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C17H10N2O2BrF3 |
| Smiles | O=C1N=CC(/C=C/c2ccc(-c(cc3)ccc3Br)o2)=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C17H10BrF3N2O2/c18-12-4-1-10(2-5-12)14-8-7-13(25-14)6-3-11-9-22-16(24)23-15(11)17(19,20)21/h1-9H,(H,22,23,24) |
| InChIK | RNKOPZPCPOYEGZ-UHFFFAOYSA-N |
| TotalMolweight | 411.176 |
| Molweight | 411.176 |
| MonoisotopicMass | 409.987773 |
| CLogP | 4.6717 |
| CLogS | -6.503 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 260.69 |
| Relative PSA | 0.19226 |
| PolarSurfaceArea | 54.6 |
| Druglikeness | -5.8444 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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