N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-nitrophenyl)pyrimidin-2-amine
Formula:C17H12N5O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-nitrophenyl)pyrimidin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-nitrophenyl)pyrimidin-2-amine |
| MolecularFormula | C17H12N5O2Br |
| Smiles | [O-][N+](c(cc1)ccc1-c1cnc(N/N=C\c(cc2)ccc2Br)nc1)=O |
| InChI | InChI=1S/C17H12BrN5O2/c18-15-5-1-12(2-6-15)9-21-22-17-19-10-14(11-20-17)13-3-7-16(8-4-13)23(24)25/h1-11H,(H,19,20,22) |
| InChIK | SJGWNTJXPCRXCW-UHFFFAOYSA-N |
| TotalMolweight | 398.219 |
| Molweight | 398.219 |
| MonoisotopicMass | 397.017436 |
| CLogP | 5.11 |
| CLogS | -5.796 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 268.82 |
| Relative PSA | 0.28022 |
| 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 | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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