(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C23H18N4O4Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C23H18N4O4Cl2 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C23H18Cl2N4O4/c24-15-6-7-19(18(25)11-15)33-22-17(23(31)29-8-2-1-5-20(29)28-22)10-14(12-26)21(30)27-13-16-4-3-9-32-16/h1-2,5-8,10-11,16H,3-4,9,13H2,(H,27,30)/t16-/m1/s1 |
| InChIK | STBOPYCXZSRNKY-MRXNPFEDSA-N |
| TotalMolweight | 485.326 |
| Molweight | 485.326 |
| MonoisotopicMass | 484.07051 |
| CLogP | 2.6508 |
| CLogS | -6.199 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 353.71 |
| Relative PSA | 0.24359 |
| PolarSurfaceArea | 104.02 |
| Druglikeness | -1.0541 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
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