(E)-2-cyano-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C21H23N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(2-morpholin-4-yl-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-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C21H23N5O4 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C1=C(N2CCOCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C21H23N5O4/c22-13-15(20(27)23-14-16-4-3-9-30-16)12-17-19(25-7-10-29-11-8-25)24-18-5-1-2-6-26(18)21(17)28/h1-2,5-6,12,16H,3-4,7-11,14H2,(H,23,27)/t16-/m1/s1 |
| InChIK | BBMASXUOPVLTEA-MRXNPFEDSA-N |
| TotalMolweight | 409.445 |
| Molweight | 409.445 |
| MonoisotopicMass | 409.175005 |
| CLogP | -0.3174 |
| CLogS | -2.967 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 314.95 |
| Relative PSA | 0.28484 |
| PolarSurfaceArea | 107.26 |
| Druglikeness | -0.89646 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-2-cyano-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
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