N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
Formula:C19H16N6O4ClF
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine |
| MolecularFormula | C19H16N6O4ClF |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=N\Nc(nc3)nc(N4CCOCC4)c3F)o2)c1Cl)=O |
| InChI | InChI=1S/C19H16ClFN6O4/c20-14-3-1-12(9-16(14)27(28)29)17-4-2-13(31-17)10-23-25-19-22-11-15(21)18(24-19)26-5-7-30-8-6-26/h1-4,9-11H,5-8H2,(H,22,24,25) |
| InChIK | DNEPJOGWPFLSSV-UHFFFAOYSA-N |
| TotalMolweight | 446.825 |
| Molweight | 446.825 |
| MonoisotopicMass | 446.090559 |
| CLogP | 4.0509 |
| CLogS | -6.014 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 323.49 |
| Relative PSA | 0.31837 |
| PolarSurfaceArea | 121.6 |
| Druglikeness | -1.2209 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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