2-amino-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
Formula:C15H11N4O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-amino-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is a drug-like molecule.
| MolName | 2-amino-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one |
| MolecularFormula | C15H11N4O2F3 |
| Smiles | C#CCOc1c(/C=N\N2C(N)=NC(C(F)(F)F)=CC2=O)cccc1 |
| InChI | InChI=1S/C15H11F3N4O2/c1-2-7-24-11-6-4-3-5-10(11)9-20-22-13(23)8-12(15(16,17)18)21-14(22)19/h1,3-6,8-9H,7H2,(H2,19,21) |
| InChIK | HPFAFUKALIAANL-UHFFFAOYSA-N |
| TotalMolweight | 336.272 |
| Molweight | 336.272 |
| MonoisotopicMass | 336.08341 |
| CLogP | 1.489 |
| CLogS | -4.625 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 245.8 |
| Relative PSA | 0.26395 |
| PolarSurfaceArea | 80.28 |
| Druglikeness | -4.4085 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-amino-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one | 2 - 2-amino-3-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
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