N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
Formula:C20H17N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide |
| MolecularFormula | C20H17N5O4S |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\NC(CSc3ncccn3)=O)cc2)cc1)=O |
| InChI | InChI=1S/C20H17N5O4S/c26-19(14-30-20-21-10-1-11-22-20)24-23-12-15-4-8-18(9-5-15)29-13-16-2-6-17(7-3-16)25(27)28/h1-12H,13-14H2,(H,24,26) |
| InChIK | HDIHXMLKBHQSBC-UHFFFAOYSA-N |
| TotalMolweight | 423.452 |
| Molweight | 423.452 |
| MonoisotopicMass | 423.100125 |
| CLogP | 2.5198 |
| CLogS | -4.829 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 322.95 |
| Relative PSA | 0.35876 |
| PolarSurfaceArea | 147.59 |
| Druglikeness | -0.64426 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide | 2 - N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
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