4-chloro-1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidin-2-one
Formula:C13H8N3OCl5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
4-chloro-1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidin-2-one is a drug-like molecule.
| MolName | 4-chloro-1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidin-2-one |
| MolecularFormula | C13H8N3OCl5 |
| Smiles | O=C(N(C=C1)/C(/C(Cl)(Cl)Cl)=N\C(c2ccccc2)Cl)N=C1Cl |
| InChI | InChI=1S/C13H8Cl5N3O/c14-9-6-7-21(12(22)19-9)11(13(16,17)18)20-10(15)8-4-2-1-3-5-8/h1-7,10H/t10-/m1/s1 |
| InChIK | YFEHMIVJPWFFIV-SNVBAGLBSA-N |
| TotalMolweight | 399.492 |
| Molweight | 399.492 |
| MonoisotopicMass | 396.910997 |
| CLogP | 3.786 |
| CLogS | -4.329 |
| H Acceptors | 4 |
| TotalSurfaceArea | 260.26 |
| Relative PSA | 0.15219 |
| PolarSurfaceArea | 45.03 |
| Druglikeness | -0.5115 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 2 |
| StereoCon | racemate |
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