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 |
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| PubChem CID | 134376552 |
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| Molecular Formula | C37H35FN4O |
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| Molecular Weight | 570.71 g/mol |
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| Exact Mass | 570.28 |
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| IUPAC Name | 2-[6-[6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2-ethyl-6-fluorophenyl]ethynyl]-3-pyridinyl]-3-pyridinyl]-5-methylpyrimidine |
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| SMILES | CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc(-c4ccc(-c5ncc(C)cn5)cn4)cn3)c(CC)c2)cc1 |
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| 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 |
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| InChIKey | RKAPKBJGRQLVKZ-UHFFFAOYSA-N |
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| XLogP | 7.97 |
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| TPSA | 60.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).