2-amino-3-[(Z)-(2-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
Formula:C12H8N5O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-amino-3-[(Z)-(2-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one is a drug-like molecule.
| MolName | 2-amino-3-[(Z)-(2-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one |
| MolecularFormula | C12H8N5O3F3 |
| Smiles | NC(N1/N=C\c(cccc2)c2[N+]([O-])=O)=NC(C(F)(F)F)=CC1=O |
| InChI | InChI=1S/C12H8F3N5O3/c13-12(14,15)9-5-10(21)19(11(16)18-9)17-6-7-3-1-2-4-8(7)20(22)23/h1-6H,(H2,16,18) |
| InChIK | BYJANXVEKNYXAG-UHFFFAOYSA-N |
| TotalMolweight | 327.222 |
| Molweight | 327.222 |
| MonoisotopicMass | 327.057924 |
| CLogP | 0.5512 |
| CLogS | -4.443 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 221.9 |
| Relative PSA | 0.38441 |
| PolarSurfaceArea | 116.87 |
| Druglikeness | -9.2781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-3-[(Z)-(2-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one | 2 - 2-amino-3-[(Z)-(2-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
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