ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate

C37H49FN4O4Si — CID 149072124

About ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate

ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate (PubChem CID 149072124) has the molecular formula C37H49FN4O4Si and a molecular weight of 660.91 g/mol. Its IUPAC name is ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate.

Molecular Properties

• Compound Name: ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate
• PubChem CID: 149072124
• Molecular Formula: C37H49FN4O4Si
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.35
• IUPAC Name: ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate
• SMILES: CCOC(=O)CC(CC(C)CCn1c(-c2ccccc2)nc(-c2ccncn2)c1-c1ccc(F)cc1)O[Si](O)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H49FN4O4Si/c1-9-45-32(43)24-30(46-47(44,36(3,4)5)37(6,7)8)23-26(2)20-22-42-34(27-15-17-29(38)18-16-27)33(31-19-21-39-25-40-31)41-35(42)28-13-11-10-12-14-28/h10-19,21,25-26,30,44H,9,20,22-24H2,1-8H3
• InChIKey: QOETTYZKNQUIRU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate?

The IUPAC name of ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate (CID 149072124) is ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate.

What is the SMILES notation for ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate?

The canonical SMILES for ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate is CCOC(=O)CC(CC(C)CCn1c(-c2ccccc2)nc(-c2ccncn2)c1-c1ccc(F)cc1)O[Si](O)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate?

The InChIKey is QOETTYZKNQUIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN4O4Si/c1-9-45-32(43)24-30(46-47(44,36(3,4)5)37(6,7)8)23-26(2)20-22-42-34(27-15-17-29(38)18-16-27)33(31-19-21-39-25-40-31)41-35(42)28-13-11-10-12-14-28/h10-19,21,25-26,30,44H,9,20,22-24H2,1-8H3.

What are the key properties of ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate?

ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate has a molecular weight of 660.91 g/mol, XLogP of 8.60, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[ditert-butyl(hydroxy)silyl]oxy-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-5-methylheptanoate is sourced from PubChem (CID 149072124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).