2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid

C24H24BrN3O3 — CID 110165855

About 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 110165855) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
• PubChem CID: 110165855
• Molecular Formula: C24H24BrN3O3
• Molecular Weight: 482.38 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
• SMILES: COc1ccc(CCc2nc(N3CCCC3c3cccc(Br)c3)ncc2C(=O)O)cc1
• InChI: InChI=1S/C24H24BrN3O3/c1-31-19-10-7-16(8-11-19)9-12-21-20(23(29)30)15-26-24(27-21)28-13-3-6-22(28)17-4-2-5-18(25)14-17/h2,4-5,7-8,10-11,14-15,22H,3,6,9,12-13H2,1H3,(H,29,30)
• InChIKey: RQJYEUYWIUMQIY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.38
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid (CID 110165855) is 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid is COc1ccc(CCc2nc(N3CCCC3c3cccc(Br)c3)ncc2C(=O)O)cc1.

What is the InChIKey of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid?

The InChIKey is RQJYEUYWIUMQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-31-19-10-7-16(8-11-19)9-12-21-20(23(29)30)15-26-24(27-21)28-13-3-6-22(28)17-4-2-5-18(25)14-17/h2,4-5,7-8,10-11,14-15,22H,3,6,9,12-13H2,1H3,(H,29,30).

What are the key properties of 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid?

2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 482.38 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).