(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Formula:C24H13N5O2Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C24H13N5O2Cl2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C24H13Cl2N5O2/c25-15-8-9-20(17(26)12-15)33-23-16(24(32)31-10-4-3-7-21(31)30-23)11-14(13-27)22-28-18-5-1-2-6-19(18)29-22/h1-12H,(H,28,29) |
| InChIK | VIGCGGSZYCKWDE-UHFFFAOYSA-N |
| TotalMolweight | 474.306 |
| Molweight | 474.306 |
| MonoisotopicMass | 473.044629 |
| CLogP | 3.8931 |
| CLogS | -6.375 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 343.15 |
| Relative PSA | 0.22328 |
| PolarSurfaceArea | 94.37 |
| Druglikeness | -0.89167 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
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