5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid

C26H24ClN5O5 — CID 130278369

About 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid

5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid (PubChem CID 130278369) has the molecular formula C26H24ClN5O5 and a molecular weight of 521.96 g/mol. Its IUPAC name is 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
• PubChem CID: 130278369
• Molecular Formula: C26H24ClN5O5
• Molecular Weight: 521.96 g/mol
• Exact Mass: 521.15
• IUPAC Name: 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
• SMILES: CC[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cncc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C26H24ClN5O5/c1-3-16(2)32-25(35)30-24(31(26(32)36)15-17-4-6-19(27)7-5-17)29-20-8-10-21(11-9-20)37-22-12-18(23(33)34)13-28-14-22/h4-14,16H,3,15H2,1-2H3,(H,33,34)(H,29,30,35)/t16-/m0/s1
• InChIKey: KPEOPYGMLUBBRE-INIZCTEOSA-N
• XLogP: 4.71
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid (CID 130278369) is 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid is CC[C@H](C)n1c(=O)nc(Nc2ccc(Oc3cncc(C(=O)O)c3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid?

The InChIKey is KPEOPYGMLUBBRE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClN5O5/c1-3-16(2)32-25(35)30-24(31(26(32)36)15-17-4-6-19(27)7-5-17)29-20-8-10-21(11-9-20)37-22-12-18(23(33)34)13-28-14-22/h4-14,16H,3,15H2,1-2H3,(H,33,34)(H,29,30,35)/t16-/m0/s1.

What are the key properties of 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid?

5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 521.96 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[5-[(2S)-butan-2-yl]-1-[(4-chlorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 130278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).