(4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
Formula:C21H14N3O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H14N3O3Br |
| Smiles | O/C(/c1ccccc1)=C(\[C@H](c1cccc(Br)c1)N(C1=O)c2ncccn2)/C1=O |
| InChI | InChI=1S/C21H14BrN3O3/c22-15-9-4-8-14(12-15)17-16(18(26)13-6-2-1-3-7-13)19(27)20(28)25(17)21-23-10-5-11-24-21/h1-12,17,26H/t17-/m0/s1 |
| InChIK | GEQAJIAIEGEVPI-KRWDZBQOSA-N |
| TotalMolweight | 436.264 |
| Molweight | 436.264 |
| MonoisotopicMass | 435.021853 |
| CLogP | 2.9658 |
| CLogS | -4.094 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283 |
| Relative PSA | 0.22852 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | -2.3753 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
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