2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C21H17BrN2O7 — CID 169406712

About 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406712) has the molecular formula C21H17BrN2O7 and a molecular weight of 489.28 g/mol. Its IUPAC name is 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406712
• Molecular Formula: C21H17BrN2O7
• Molecular Weight: 489.28 g/mol
• Exact Mass: 488.02
• IUPAC Name: 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C21H17BrN2O7/c1-30-13-7-3-6-12(17(13)31-9-10-4-2-5-11(22)8-10)14-15(20(26)27)18(23)24-19(25)16(14)21(28)29/h2-8H,9H2,1H3,(H,26,27)(H,28,29)(H3,23,24,25)
• InChIKey: UPQBYHJXCJUEIN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 151.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.28
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406712) is 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OCc1cccc(Br)c1.

What is the InChIKey of 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is UPQBYHJXCJUEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O7/c1-30-13-7-3-6-12(17(13)31-9-10-4-2-5-11(22)8-10)14-15(20(26)27)18(23)24-19(25)16(14)21(28)29/h2-8H,9H2,1H3,(H,26,27)(H,28,29)(H3,23,24,25).

What are the key properties of 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 489.28 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).