2-amino-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
Formula:C13H9N4O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-amino-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is a drug-like molecule.
| MolName | 2-amino-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(trifluoromethyl)pyrimidin-4-one |
| MolecularFormula | C13H9N4O3F3 |
| Smiles | NC(N1/N=C\c(cc2)cc3c2OCO3)=NC(C(F)(F)F)=CC1=O |
| InChI | InChI=1S/C13H9F3N4O3/c14-13(15,16)10-4-11(21)20(12(17)19-10)18-5-7-1-2-8-9(3-7)23-6-22-8/h1-5H,6H2,(H2,17,19) |
| InChIK | GOWLLGDLSKVUPL-UHFFFAOYSA-N |
| TotalMolweight | 326.233 |
| Molweight | 326.233 |
| MonoisotopicMass | 326.062675 |
| CLogP | 1.6432 |
| CLogS | -4.694 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 218.49 |
| Relative PSA | 0.34272 |
| PolarSurfaceArea | 89.51 |
| Druglikeness | -4.2838 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-amino-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(trifluoromethyl)pyrimidin-4-one | 2 - 2-amino-3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
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