6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one

C29H33FN4O3 — CID 74395662

About 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one

6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one (PubChem CID 74395662) 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-[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-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one
• PubChem CID: 74395662
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one
• SMILES: COCCCCN1C(C=Cc2ccc(-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
• InChIKey: DVWKDMDWQZAOFM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 68.95 Ų
• 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'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[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-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one (CID 74395662) is 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[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-[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-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one is COCCCCN1C(C=Cc2ccc(-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-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?

The InChIKey is DVWKDMDWQZAOFM-UHFFFAOYSA-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.

What are the key properties of 6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one?

6-(4-fluorophenyl)-1-(4-methoxybutyl)-2-[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-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6-methyl-5H-pyrimidin-4-one is sourced from PubChem (CID 74395662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).