(E)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C23H19N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C23H19N4O4Br |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(cc1)ccc1Br |
| InChI | InChI=1S/C23H19BrN4O4/c24-16-6-8-17(9-7-16)32-22-19(23(30)28-10-2-1-5-20(28)27-22)12-15(13-25)21(29)26-14-18-4-3-11-31-18/h1-2,5-10,12,18H,3-4,11,14H2,(H,26,29)/t18-/m1/s1 |
| InChIK | MGLYSPBXHPHJLZ-GOSISDBHSA-N |
| TotalMolweight | 495.332 |
| Molweight | 495.332 |
| MonoisotopicMass | 494.058967 |
| CLogP | 2.164 |
| CLogS | -5.561 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 341.5 |
| Relative PSA | 0.2523 |
| PolarSurfaceArea | 104.02 |
| Druglikeness | -2.9105 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
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