About 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine
2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine (PubChem CID 88626269) has the molecular formula C49H50F6N4O4
and a molecular weight of 872.95 g/mol. Its IUPAC name is 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine.
Molecular Properties
| Compound Name | 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine |
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| PubChem CID | 88626269 |
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| Molecular Formula | C49H50F6N4O4 |
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| Molecular Weight | 872.95 g/mol |
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| Exact Mass | 872.37 |
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| IUPAC Name | 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine |
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| SMILES | CCCCCCOc1cnc(-c2ccc(C(Cc3ccc(OC(F)(F)F)cc3)C(Cc3ccc(-c4ncc(OCCCCC)cn4)cc3)c3ccc(OC(F)(F)F)cc3)cc2)nc1 |
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| InChI | InChI=1S/C49H50F6N4O4/c1-3-5-7-9-27-61-43-32-58-47(59-33-43)39-18-16-36(17-19-39)44(29-35-12-22-40(23-13-35)62-48(50,51)52)45(37-20-24-41(25-21-37)63-49(53,54)55)28-34-10-14-38(15-11-34)46-56-30-42(31-57-46)60-26-8-6-4-2/h10-25,30-33,44-45H,3-9,26-29H2,1-2H3 |
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| InChIKey | HLZAQVRCTWOZLG-UHFFFAOYSA-N |
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| XLogP | 13.28 |
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| TPSA | 88.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 872.95 |
| LogP ≤ 5 | 13.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine?
The IUPAC name of 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine (CID 88626269) is 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine.
What is the SMILES notation for 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine?
The canonical SMILES for 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine is CCCCCCOc1cnc(-c2ccc(C(Cc3ccc(OC(F)(F)F)cc3)C(Cc3ccc(-c4ncc(OCCCCC)cn4)cc3)c3ccc(OC(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine?
The InChIKey is HLZAQVRCTWOZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F6N4O4/c1-3-5-7-9-27-61-43-32-58-47(59-33-43)39-18-16-36(17-19-39)44(29-35-12-22-40(23-13-35)62-48(50,51)52)45(37-20-24-41(25-21-37)63-49(53,54)55)28-34-10-14-38(15-11-34)46-56-30-42(31-57-46)60-26-8-6-4-2/h10-25,30-33,44-45H,3-9,26-29H2,1-2H3.
What are the key properties of 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine?
2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine has a molecular weight of 872.95 g/mol, XLogP of 13.28, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(5-hexoxypyrimidin-2-yl)phenyl]-2,4-bis[4-(trifluoromethoxy)phenyl]butyl]phenyl]-5-pentoxypyrimidine is sourced from PubChem (CID 88626269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).