benzyl (2E)-2-cyano-2-(4,6-diphenyl-1H-pyrimidin-2-ylidene)acetate
Formula:C26H19N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (2E)-2-cyano-2-(4,6-diphenyl-1H-pyrimidin-2-ylidene)acetate is a drug-like molecule.
| MolName | benzyl (2E)-2-cyano-2-(4,6-diphenyl-1H-pyrimidin-2-ylidene)acetate |
| MolecularFormula | C26H19N3O2 |
| Smiles | N#C/C(/C(OCc1ccccc1)=O)=C(/NC(c1ccccc1)=C1)\N=C1c1ccccc1 |
| InChI | InChI=1S/C26H19N3O2/c27-17-22(26(30)31-18-19-10-4-1-5-11-19)25-28-23(20-12-6-2-7-13-20)16-24(29-25)21-14-8-3-9-15-21/h1-16,28H,18H2 |
| InChIK | ZHLJHZKCJSWWBO-UHFFFAOYSA-N |
| TotalMolweight | 405.456 |
| Molweight | 405.456 |
| MonoisotopicMass | 405.147727 |
| CLogP | 4.7181 |
| CLogS | -6.757 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 324.56 |
| Relative PSA | 0.18354 |
| PolarSurfaceArea | 74.48 |
| Druglikeness | -2.816 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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