diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide

C37H41BrF4N4O2S — CID 66546017

About diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide

diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide (PubChem CID 66546017) has the molecular formula C37H41BrF4N4O2S and a molecular weight of 761.72 g/mol. Its IUPAC name is diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide.

Molecular Properties

• Compound Name: diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide
• PubChem CID: 66546017
• Molecular Formula: C37H41BrF4N4O2S
• Molecular Weight: 761.72 g/mol
• Exact Mass: 760.21
• IUPAC Name: diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide
• SMILES: CC[N+](C)(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.[Br-]
• InChI: InChI=1S/C37H41F4N4O2S.BrH/c1-4-45(3,5-2)22-21-43(23-26-9-13-28(14-10-26)29-15-17-30(18-16-29)37(39,40)41)34(46)24-44-33-8-6-7-32(33)35(47)42-36(44)48-25-27-11-19-31(38)20-12-27;/h9-20H,4-8,21-25H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZMTTZLUFQIVUNR-UHFFFAOYSA-M
• XLogP: 4.37
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.72
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide?

The IUPAC name of diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide (CID 66546017) is diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide.

What is the SMILES notation for diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide?

The canonical SMILES for diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide is CC[N+](C)(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.[Br-].

What is the InChIKey of diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide?

The InChIKey is ZMTTZLUFQIVUNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H41F4N4O2S.BrH/c1-4-45(3,5-2)22-21-43(23-26-9-13-28(14-10-26)29-15-17-30(18-16-29)37(39,40)41)34(46)24-44-33-8-6-7-32(33)35(47)42-36(44)48-25-27-11-19-31(38)20-12-27;/h9-20H,4-8,21-25H2,1-3H3;1H/q+1;/p-1.

What are the key properties of diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide?

diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide has a molecular weight of 761.72 g/mol, XLogP of 4.37, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-methylazanium bromide is sourced from PubChem (CID 66546017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).