About 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one
6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one (PubChem CID 25143337) has the molecular formula C29H33FN4O3
and a molecular weight of 504.61 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one.
Molecular Properties
| Compound Name | 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one |
|---|
| PubChem CID | 25143337 |
|---|
| Molecular Formula | C29H33FN4O3 |
|---|
| Molecular Weight | 504.61 g/mol |
|---|
| Exact Mass | 504.25 |
|---|
| IUPAC Name | 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one |
|---|
| SMILES | COCCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CC1(C)c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C29H33FN4O3/c1-21-19-33(20-31-21)25-13-7-22(17-26(25)37-4)8-14-27-32-28(35)18-29(2,23-9-11-24(30)12-10-23)34(27)15-5-6-16-36-3/h7-14,17,19-20H,5-6,15-16,18H2,1-4H3/b14-8+ |
|---|
| InChIKey | DVWKDMDWQZAOFM-RIYZIHGNSA-N |
|---|
| XLogP | 5.31 |
|---|
| TPSA | 68.95 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 504.61 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-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 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one (CID 25143337) is 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one is COCCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NC(=O)CC1(C)c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?
The InChIKey is DVWKDMDWQZAOFM-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-21-19-33(20-31-21)25-13-7-22(17-26(25)37-4)8-14-27-32-28(35)18-29(2,23-9-11-24(30)12-10-23)34(27)15-5-6-16-36-3/h7-14,17,19-20H,5-6,15-16,18H2,1-4H3/b14-8+.
What are the key properties of 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?
6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one has a molecular weight of 504.61 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 25143337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).