2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C23H20BrN3O8 — CID 169407033

About 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407033) has the molecular formula C23H20BrN3O8 and a molecular weight of 546.33 g/mol. Its IUPAC name is 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407033
• Molecular Formula: C23H20BrN3O8
• Molecular Weight: 546.33 g/mol
• Exact Mass: 545.04
• IUPAC Name: 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C23H20BrN3O8/c1-10-3-5-12(6-4-10)26-15(28)9-35-19-13(24)7-11(8-14(19)34-2)16-17(22(30)31)20(25)27-21(29)18(16)23(32)33/h3-8H,9H2,1-2H3,(H,26,28)(H,30,31)(H,32,33)(H3,25,27,29)
• InChIKey: VOXAUVXCHWEASF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 181.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.33
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407033) is 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is VOXAUVXCHWEASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O8/c1-10-3-5-12(6-4-10)26-15(28)9-35-19-13(24)7-11(8-14(19)34-2)16-17(22(30)31)20(25)27-21(29)18(16)23(32)33/h3-8H,9H2,1-2H3,(H,26,28)(H,30,31)(H,32,33)(H3,25,27,29).

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

2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 546.33 g/mol, XLogP of 3.12, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).