(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
Formula:C21H14N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H14N3O3Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1ccccc1)N(C1=O)c2ncccn2)/C1=O |
| InChI | InChI=1S/C21H14ClN3O3/c22-15-9-7-14(8-10-15)18(26)16-17(13-5-2-1-3-6-13)25(20(28)19(16)27)21-23-11-4-12-24-21/h1-12,17,26H/t17-/m1/s1 |
| InChIK | SOGGIUDWFIVZLR-QGZVFWFLSA-N |
| TotalMolweight | 391.813 |
| Molweight | 391.813 |
| MonoisotopicMass | 391.072369 |
| CLogP | 2.8466 |
| CLogS | -3.996 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 279.79 |
| Relative PSA | 0.23114 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | -0.54083 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| 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 | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyrimidin-2-ylpyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off