6-amino-2-oxo-5-[[(E)-3-phenylprop-2-enylidene]amino]-1-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile
Formula:C21H14N5O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-amino-2-oxo-5-[[(E)-3-phenylprop-2-enylidene]amino]-1-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile is a drug-like molecule.
| MolName | 6-amino-2-oxo-5-[[(E)-3-phenylprop-2-enylidene]amino]-1-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile |
| MolecularFormula | C21H14N5O2F3 |
| Smiles | NC(N(c(cc1)ccc1OC(F)(F)F)C(N=C1C#N)=O)=C1/N=C/C=C/c1ccccc1 |
| InChI | InChI=1S/C21H14F3N5O2/c22-21(23,24)31-16-10-8-15(9-11-16)29-19(26)18(17(13-25)28-20(29)30)27-12-4-7-14-5-2-1-3-6-14/h1-12H,26H2 |
| InChIK | WVSURFIJPKVULS-UHFFFAOYSA-N |
| TotalMolweight | 425.369 |
| Molweight | 425.369 |
| MonoisotopicMass | 425.109959 |
| CLogP | 3.3784 |
| CLogS | -7.526 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 314.41 |
| Relative PSA | 0.24948 |
| PolarSurfaceArea | 104.07 |
| Druglikeness | -9.6176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 6-amino-2-oxo-5-[[(E)-3-phenylprop-2-enylidene]amino]-1-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile | 2 - 6-amino-2-oxo-5-[[(E)-3-phenylprop-2-enylidene]amino]-1-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carbonitrile
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