About 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one
4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 123394524) has the molecular formula C35H44F2N6O3+2
and a molecular weight of 634.77 g/mol. Its IUPAC name is 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one |
|---|
| PubChem CID | 123394524 |
|---|
| Molecular Formula | C35H44F2N6O3+2 |
|---|
| Molecular Weight | 634.77 g/mol |
|---|
| Exact Mass | 634.34 |
|---|
| IUPAC Name | 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one |
|---|
| SMILES | CC[n+]1cnc(N2CCN(C(=O)CCCC3N=C(c4ccc(F)cc4)[N+](C)=C3c3ccc(F)cc3)CC2)cc1OCC(C)COC |
|---|
| InChI | InChI=1S/C35H44F2N6O3/c1-5-41-24-38-31(21-33(41)46-23-25(2)22-45-4)42-17-19-43(20-18-42)32(44)8-6-7-30-34(26-9-13-28(36)14-10-26)40(3)35(39-30)27-11-15-29(37)16-12-27/h9-16,21,24-25,30H,5-8,17-20,22-23H2,1-4H3/q+2 |
|---|
| InChIKey | JAPPNWNDUDBQJJ-UHFFFAOYSA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 74.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 634.77 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one (CID 123394524) is 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one is CC[n+]1cnc(N2CCN(C(=O)CCCC3N=C(c4ccc(F)cc4)[N+](C)=C3c3ccc(F)cc3)CC2)cc1OCC(C)COC.
What is the InChIKey of 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is JAPPNWNDUDBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N6O3/c1-5-41-24-38-31(21-33(41)46-23-25(2)22-45-4)42-17-19-43(20-18-42)32(44)8-6-7-30-34(26-9-13-28(36)14-10-26)40(3)35(39-30)27-11-15-29(37)16-12-27/h9-16,21,24-25,30H,5-8,17-20,22-23H2,1-4H3/q+2.
What are the key properties of 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one?
4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 634.77 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-fluorophenyl)-1-methyl-4H-imidazol-1-ium-4-yl]-1-[4-[1-ethyl-6-(3-methoxy-2-methylpropoxy)pyrimidin-1-ium-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 123394524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).