(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
Formula:C21H13N4O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H13N4O5F |
| Smiles | [O-][N+](c1ccc([C@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3F)\O)N2c2ncccn2)cc1)=O |
| InChI | InChI=1S/C21H13FN4O5/c22-14-6-2-13(3-7-14)18(27)16-17(12-4-8-15(9-5-12)26(30)31)25(20(29)19(16)28)21-23-10-1-11-24-21/h1-11,17,27H/t17-/m1/s1 |
| InChIK | ONXBMEUONNWTBW-QGZVFWFLSA-N |
| TotalMolweight | 420.355 |
| Molweight | 420.355 |
| MonoisotopicMass | 420.086999 |
| CLogP | 1.4198 |
| CLogS | -4.034 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 294.39 |
| Relative PSA | 0.32301 |
| PolarSurfaceArea | 129.21 |
| Druglikeness | -7.0284 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
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