2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine
Formula:C17H19N4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine is a drug-like molecule.
| MolName | 2-chloro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine |
| MolecularFormula | C17H19N4Cl |
| Smiles | Clc1nc(N2CCN(C/C=C/c3ccccc3)CC2)ccn1 |
| InChI | InChI=1S/C17H19ClN4/c18-17-19-9-8-16(20-17)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2 |
| InChIK | BMIAOEMLELWHTQ-UHFFFAOYSA-N |
| TotalMolweight | 314.819 |
| Molweight | 314.819 |
| MonoisotopicMass | 314.129823 |
| CLogP | 3.2536 |
| CLogS | -3.087 |
| H Acceptors | 4 |
| TotalSurfaceArea | 248.36 |
| Relative PSA | 0.11693 |
| PolarSurfaceArea | 32.26 |
| Druglikeness | 6.2027 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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