4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Formula:C14H9N2O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one |
| MolecularFormula | C14H9N2O3F3 |
| Smiles | O=C1N=C(/C=C/c(cc2)cc3c2OCO3)C=C(C(F)(F)F)N1 |
| InChI | InChI=1S/C14H9F3N2O3/c15-14(16,17)12-6-9(18-13(20)19-12)3-1-8-2-4-10-11(5-8)22-7-21-10/h1-6H,7H2,(H,18,19,20) |
| InChIK | RDFHLSJUEQSDRR-UHFFFAOYSA-N |
| TotalMolweight | 310.23 |
| Molweight | 310.23 |
| MonoisotopicMass | 310.056527 |
| CLogP | 2.9376 |
| CLogS | -5.01 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 212.87 |
| Relative PSA | 0.26312 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | -5.5076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one | 2 - 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off