6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid

C27H23ClN4O5 — CID 159902244

About 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid

6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid (PubChem CID 159902244) has the molecular formula C27H23ClN4O5 and a molecular weight of 518.96 g/mol. Its IUPAC name is 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
• PubChem CID: 159902244
• Molecular Formula: C27H23ClN4O5
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.14
• IUPAC Name: 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
• SMILES: CCC(=O)Cc1cnc(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C27H23ClN4O5/c1-2-21(33)14-18-15-29-27(32(25(18)34)16-17-6-8-19(28)9-7-17)30-20-10-12-22(13-11-20)37-24-5-3-4-23(31-24)26(35)36/h3-13,15H,2,14,16H2,1H3,(H,29,30)(H,35,36)
• InChIKey: NWCNTIYABFHCRO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid (CID 159902244) is 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid is CCC(=O)Cc1cnc(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?

The InChIKey is NWCNTIYABFHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5/c1-2-21(33)14-18-15-29-27(32(25(18)34)16-17-6-8-19(28)9-7-17)30-20-10-12-22(13-11-20)37-24-5-3-4-23(31-24)26(35)36/h3-13,15H,2,14,16H2,1H3,(H,29,30)(H,35,36).

What are the key properties of 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid?

6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 518.96 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 159902244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).