2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C25H30N5OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is a drug-like molecule.
| MolName | 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C25H30N5OClS |
| Smiles | C=CCN(CC=C)c1cc(Cl)nc(SCC(N2CCN(C/C=C/c3ccccc3)CC2)=O)n1 |
| InChI | InChI=1S/C25H30ClN5OS/c1-3-12-30(13-4-2)23-19-22(26)27-25(28-23)33-20-24(32)31-17-15-29(16-18-31)14-8-11-21-9-6-5-7-10-21/h3-11,19H,1-2,12-18,20H2 |
| InChIK | JEHRDYZYALLORL-UHFFFAOYSA-N |
| TotalMolweight | 484.066 |
| Molweight | 484.066 |
| MonoisotopicMass | 483.185957 |
| CLogP | 4.8159 |
| CLogS | -4.053 |
| H Acceptors | 6 |
| TotalSurfaceArea | 384.26 |
| Relative PSA | 0.16426 |
| PolarSurfaceArea | 77.87 |
| Druglikeness | 5.7091 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 11 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone | 2 - 2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
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