1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid

C26H28BrN3O5 — CID 175489974

About 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid

1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175489974) has the molecular formula C26H28BrN3O5 and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175489974
• Molecular Formula: C26H28BrN3O5
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
• SMILES: COc1nc(OCc2cccc(-c3ccccc3)c2Br)nc(OC)c1CN1CCCCC1C(=O)O
• InChI: InChI=1S/C26H28BrN3O5/c1-33-23-20(15-30-14-7-6-13-21(30)25(31)32)24(34-2)29-26(28-23)35-16-18-11-8-12-19(22(18)27)17-9-4-3-5-10-17/h3-5,8-12,21H,6-7,13-16H2,1-2H3,(H,31,32)
• InChIKey: YTBQTIHZHADOKT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid (CID 175489974) is 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid is COc1nc(OCc2cccc(-c3ccccc3)c2Br)nc(OC)c1CN1CCCCC1C(=O)O.

What is the InChIKey of 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is YTBQTIHZHADOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5/c1-33-23-20(15-30-14-7-6-13-21(30)25(31)32)24(34-2)29-26(28-23)35-16-18-11-8-12-19(22(18)27)17-9-4-3-5-10-17/h3-5,8-12,21H,6-7,13-16H2,1-2H3,(H,31,32).

What are the key properties of 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid?

1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 542.43 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2-bromo-3-phenylphenyl)methoxy]-4,6-dimethoxypyrimidin-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175489974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).