6-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
Formula:C16H16N4O5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
6-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is a drug-like molecule.
| MolName | 6-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione |
| MolecularFormula | C16H16N4O5 |
| Smiles | [O-][N+](C(C(N1)=O)=C(/C=C/c(cc2)ccc2N2CCOCC2)NC1=O)=O |
| InChI | InChI=1S/C16H16N4O5/c21-15-14(20(23)24)13(17-16(22)18-15)6-3-11-1-4-12(5-2-11)19-7-9-25-10-8-19/h1-6H,7-10H2,(H2,17,18,21,22) |
| InChIK | PFDIVRLXNHSQJZ-UHFFFAOYSA-N |
| TotalMolweight | 344.326 |
| Molweight | 344.326 |
| MonoisotopicMass | 344.112071 |
| CLogP | -0.035 |
| CLogS | -3.509 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 253.11 |
| Relative PSA | 0.36731 |
| PolarSurfaceArea | 116.49 |
| Druglikeness | -1.6821 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione | 2 - 6-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
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