1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidine-2,4-dione
Formula:C13H9N3O2Cl4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidine-2,4-dione |
| MolecularFormula | C13H9N3O2Cl4 |
| Smiles | O=C(C=CN1/C(/C(Cl)(Cl)Cl)=N\C(c2ccccc2)Cl)NC1=O |
| InChI | InChI=1S/C13H9Cl4N3O2/c14-10(8-4-2-1-3-5-8)19-11(13(15,16)17)20-7-6-9(21)18-12(20)22/h1-7,10H,(H,18,21,22)/t10-/m1/s1 |
| InChIK | DHKALVMWAYXDOX-SNVBAGLBSA-N |
| TotalMolweight | 381.045 |
| Molweight | 381.045 |
| MonoisotopicMass | 378.944885 |
| CLogP | 3.1826 |
| CLogS | -4.189 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 251.08 |
| Relative PSA | 0.20949 |
| PolarSurfaceArea | 61.77 |
| Druglikeness | -0.24543 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 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 | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidine-2,4-dione | 2 - 1-[(Z)-N-[chloro(phenyl)methyl]-C-(trichloromethyl)carbonimidoyl]pyrimidine-2,4-dione
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