5-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
Formula:C11H8N5O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidin-2-amine is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidin-2-amine |
| MolecularFormula | C11H8N5O2Br |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(nc2)ncc2Br)c1)=O |
| InChI | InChI=1S/C11H8BrN5O2/c12-9-6-13-11(14-7-9)16-15-5-8-2-1-3-10(4-8)17(18)19/h1-7H,(H,13,14,16) |
| InChIK | HFMYHLTVTKOSOW-UHFFFAOYSA-N |
| TotalMolweight | 322.122 |
| Molweight | 322.122 |
| MonoisotopicMass | 320.986136 |
| CLogP | 3.4508 |
| CLogS | -3.71 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 209.06 |
| Relative PSA | 0.36033 |
| PolarSurfaceArea | 95.99 |
| Druglikeness | -4.9221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidin-2-amine | 2 - 5-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
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