(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
Formula:C23H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide |
| MolecularFormula | C23H20N4O4 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Oc1ccccc1 |
| InChI | InChI=1S/C23H20N4O4/c24-14-16(21(28)25-15-18-9-6-12-30-18)13-19-22(31-17-7-2-1-3-8-17)26-20-10-4-5-11-27(20)23(19)29/h1-5,7-8,10-11,13,18H,6,9,12,15H2,(H,25,28)/t18-/m1/s1 |
| InChIK | HQRLEJUCJIDULP-GOSISDBHSA-N |
| TotalMolweight | 416.436 |
| Molweight | 416.436 |
| MonoisotopicMass | 416.148456 |
| CLogP | 1.4388 |
| CLogS | -4.727 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322.87 |
| Relative PSA | 0.26686 |
| PolarSurfaceArea | 104.02 |
| Druglikeness | -1.1205 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 |
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1 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
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