[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C24H31BrN4O4 — CID 89412335

About [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 89412335) has the molecular formula C24H31BrN4O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 89412335
• Molecular Formula: C24H31BrN4O4
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.15
• IUPAC Name: [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• SMILES: C[N+]1(CC(=O)Nc2ccncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
• InChI: InChI=1S/C24H30N4O4.BrH/c1-28(16-22(29)27-21-11-13-25-17-26-21)14-12-20(15-28)32-23(30)24(31,19-9-5-6-10-19)18-7-3-2-4-8-18;/h2-4,7-8,11,13,17,19-20,31H,5-6,9-10,12,14-16H2,1H3;1H
• InChIKey: JDFKAAYTVYQJKF-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 89412335) is [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is C[N+]1(CC(=O)Nc2ccncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-].

What is the InChIKey of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The InChIKey is JDFKAAYTVYQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4.BrH/c1-28(16-22(29)27-21-11-13-25-17-26-21)14-12-20(15-28)32-23(30)24(31,19-9-5-6-10-19)18-7-3-2-4-8-18;/h2-4,7-8,11,13,17,19-20,31H,5-6,9-10,12,14-16H2,1H3;1H.

What are the key properties of [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 519.44 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 89412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).