4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrimidin-2-amine
Formula:C12H8N4ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrimidin-2-amine is a drug-like molecule.
| MolName | 4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]pyrimidin-2-amine |
| MolecularFormula | C12H8N4ClF3 |
| Smiles | Nc1nccc(/C=C/c(ncc(C(F)(F)F)c2)c2Cl)n1 |
| InChI | InChI=1S/C12H8ClF3N4/c13-9-5-7(12(14,15)16)6-19-10(9)2-1-8-3-4-18-11(17)20-8/h1-6H,(H2,17,18,20) |
| InChIK | OTAPCPYCAYGAFW-UHFFFAOYSA-N |
| TotalMolweight | 300.671 |
| Molweight | 300.671 |
| MonoisotopicMass | 300.038957 |
| CLogP | 2.557 |
| CLogS | -3.862 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 209.2 |
| Relative PSA | 0.23031 |
| PolarSurfaceArea | 64.69 |
| Druglikeness | -8.4864 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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