N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
Formula:C22H14N5O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine |
| MolecularFormula | C22H14N5O3F3 |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N\Nc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)c1)=O |
| InChI | InChI=1S/C22H14F3N5O3/c23-22(24,25)20-12-18(14-5-2-1-3-6-14)27-21(28-20)29-26-13-17-9-10-19(33-17)15-7-4-8-16(11-15)30(31)32/h1-13H,(H,27,28,29) |
| InChIK | XCPDYSUWFNRHSG-UHFFFAOYSA-N |
| TotalMolweight | 453.379 |
| Molweight | 453.379 |
| MonoisotopicMass | 453.104874 |
| CLogP | 6.317 |
| CLogS | -6.916 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.1 |
| Relative PSA | 0.27177 |
| PolarSurfaceArea | 109.13 |
| Druglikeness | -7.9651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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