4-N-phenyl-6-pyrrolidin-1-yl-2-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
Formula:C21H20N7F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-N-phenyl-6-pyrrolidin-1-yl-2-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 4-N-phenyl-6-pyrrolidin-1-yl-2-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H20N7F3 |
| Smiles | FC(c1cc(/C=N\Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1)(F)F |
| InChI | InChI=1S/C21H20F3N7/c22-21(23,24)16-8-6-7-15(13-16)14-25-30-19-27-18(26-17-9-2-1-3-10-17)28-20(29-19)31-11-4-5-12-31/h1-3,6-10,13-14H,4-5,11-12H2,(H2,26,27,28,29,30) |
| InChIK | IPLGNCVMOWXZPW-UHFFFAOYSA-N |
| TotalMolweight | 427.433 |
| Molweight | 427.433 |
| MonoisotopicMass | 427.173227 |
| CLogP | 7.1322 |
| CLogS | -6.413 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 318.04 |
| Relative PSA | 0.2229 |
| PolarSurfaceArea | 78.33 |
| Druglikeness | -2.8325 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 4-N-phenyl-6-pyrrolidin-1-yl-2-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine | 2 - 4-N-phenyl-6-pyrrolidin-1-yl-2-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
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