[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide

C25H27BrN4O4S — CID 87436873

About [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide

[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide (PubChem CID 87436873) has the molecular formula C25H27BrN4O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide.

Molecular Properties

• Compound Name: [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
• PubChem CID: 87436873
• Molecular Formula: C25H27BrN4O4S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.09
• IUPAC Name: [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)[C@@](O)(c1ccccc1)c1ccsc1)C2)Nc1cncnc1.[Br-]
• InChI: InChI=1S/C25H26N4O4S.BrH/c30-23(28-21-12-26-17-27-13-21)15-29-9-6-18(7-10-29)22(14-29)33-24(31)25(32,20-8-11-34-16-20)19-4-2-1-3-5-19;/h1-5,8,11-13,16-18,22,32H,6-7,9-10,14-15H2;1H/t18?,22?,25-,29?;/m1./s1
• InChIKey: DQHCQNAXJMUYBD-UFCHGQDGSA-N
• XLogP: -0.43
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The IUPAC name of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide (CID 87436873) is [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide.

What is the SMILES notation for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The canonical SMILES for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide is O=C(C[N+]12CCC(CC1)C(OC(=O)[C@@](O)(c1ccccc1)c1ccsc1)C2)Nc1cncnc1.[Br-].

What is the InChIKey of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The InChIKey is DQHCQNAXJMUYBD-UFCHGQDGSA-N. The full InChI is InChI=1S/C25H26N4O4S.BrH/c30-23(28-21-12-26-17-27-13-21)15-29-9-6-18(7-10-29)22(14-29)33-24(31)25(32,20-8-11-34-16-20)19-4-2-1-3-5-19;/h1-5,8,11-13,16-18,22,32H,6-7,9-10,14-15H2;1H/t18?,22?,25-,29?;/m1./s1.

What are the key properties of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide has a molecular weight of 559.49 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide is sourced from PubChem (CID 87436873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).