[(E)-[amino-(4-chlorophenyl)methylidene]amino] 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Formula:C13H7N4O2Cl2F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate |
| MolecularFormula | C13H7N4O2Cl2F3 |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c(cn1)c(C(F)(F)F)nc1Cl)=O |
| InChI | InChI=1S/C13H7Cl2F3N4O2/c14-7-3-1-6(2-4-7)10(19)22-24-11(23)8-5-20-12(15)21-9(8)13(16,17)18/h1-5H,(H2,19,22) |
| InChIK | GAQONHJMOIQCJD-UHFFFAOYSA-N |
| TotalMolweight | 379.125 |
| Molweight | 379.125 |
| MonoisotopicMass | 377.989814 |
| CLogP | 3.8653 |
| CLogS | -4.575 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 250.08 |
| Relative PSA | 0.28695 |
| PolarSurfaceArea | 90.46 |
| Druglikeness | -9.8501 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
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