2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine

C37H35FN4O — CID 134376552

About 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine

2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine (PubChem CID 134376552) has the molecular formula C37H35FN4O and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine
• PubChem CID: 134376552
• Molecular Formula: C37H35FN4O
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine
• SMILES: CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc(-c4ccc(-c5ncc(C)cn5)cn4)cn3)c(CC)c2)cc1
• InChI: InChI=1S/C37H35FN4O/c1-4-6-19-43-33-15-9-27(10-16-33)7-8-28-20-29(5-2)34(35(38)21-28)17-14-32-13-11-30(24-39-32)36-18-12-31(25-40-36)37-41-22-26(3)23-42-37/h9-13,15-16,18,20-25H,4-8,19H2,1-3H3
• InChIKey: RKAPKBJGRQLVKZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine?

The IUPAC name of 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine (CID 134376552) is 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine?

The canonical SMILES for 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine is CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc(-c4ccc(-c5ncc(C)cn5)cn4)cn3)c(CC)c2)cc1.

What is the InChIKey of 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine?

The InChIKey is RKAPKBJGRQLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O/c1-4-6-19-43-33-15-9-27(10-16-33)7-8-28-20-29(5-2)34(35(38)21-28)17-14-32-13-11-30(24-39-32)36-18-12-31(25-40-36)37-41-22-26(3)23-42-37/h9-13,15-16,18,20-25H,4-8,19H2,1-3H3.

What are the key properties of 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine?

2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine has a molecular weight of 570.71 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine is sourced from PubChem (CID 134376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).