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

C24H24BrN3O3 — CID 129455728

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

2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 129455728) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
• PubChem CID: 129455728
• Molecular Formula: C24H24BrN3O3
• Molecular Weight: 482.38 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
• SMILES: COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1
• InChI: InChI=1S/C24H24BrN3O3/c1-31-19-11-4-16(5-12-19)6-13-21-20(23(29)30)15-26-24(27-21)28-14-2-3-22(28)17-7-9-18(25)10-8-17/h4-5,7-12,15,22H,2-3,6,13-14H2,1H3,(H,29,30)/t22-/m0/s1
• InChIKey: JICCDWUQEDPGOE-QFIPXVFZSA-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-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid (CID 129455728) is 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid is COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Br)cc3)ncc2C(=O)O)cc1.

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

The InChIKey is JICCDWUQEDPGOE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-31-19-11-4-16(5-12-19)6-13-21-20(23(29)30)15-26-24(27-21)28-14-2-3-22(28)17-7-9-18(25)10-8-17/h4-5,7-12,15,22H,2-3,6,13-14H2,1H3,(H,29,30)/t22-/m0/s1.

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

2-[(2S)-2-(4-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-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 129455728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).