1-[2,2-dichloro-1-[(Z)-[phenyl(piperidin-1-yl)methylidene]amino]ethenyl]-4-piperidin-1-ylpyrimidin-2-one
Formula:C23H27N5OCl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[2,2-dichloro-1-[(Z)-[phenyl(piperidin-1-yl)methylidene]amino]ethenyl]-4-piperidin-1-ylpyrimidin-2-one is not a drug-like molecule.
| MolName | 1-[2,2-dichloro-1-[(Z)-[phenyl(piperidin-1-yl)methylidene]amino]ethenyl]-4-piperidin-1-ylpyrimidin-2-one |
| MolecularFormula | C23H27N5OCl2 |
| Smiles | O=C(N(C=C1)C(/N=C(/c2ccccc2)\N2CCCCC2)=C(Cl)Cl)N=C1N1CCCCC1 |
| InChI | InChI=1S/C23H27Cl2N5O/c24-20(25)22(30-17-12-19(26-23(30)31)28-13-6-2-7-14-28)27-21(18-10-4-1-5-11-18)29-15-8-3-9-16-29/h1,4-5,10-12,17H,2-3,6-9,13-16H2 |
| InChIK | MOBCSSHMLJPDJS-UHFFFAOYSA-N |
| TotalMolweight | 460.407 |
| Molweight | 460.407 |
| MonoisotopicMass | 459.159264 |
| CLogP | 5.0906 |
| CLogS | -6.356 |
| H Acceptors | 6 |
| TotalSurfaceArea | 345.21 |
| Relative PSA | 0.13531 |
| PolarSurfaceArea | 51.51 |
| Druglikeness | -0.074077 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,1-dihalo-alkene |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 7 |
| Amides | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 1-[2,2-dichloro-1-[(Z)-[phenyl(piperidin-1-yl)methylidene]amino]ethenyl]-4-piperidin-1-ylpyrimidin-2-one | 2 - 1-[2,2-dichloro-1-[(Z)-[phenyl(piperidin-1-yl)methylidene]amino]ethenyl]-4-piperidin-1-ylpyrimidin-2-one
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