3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid

C27H24ClN5O5 — CID 121295392

About 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid

3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 121295392) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 121295392
• Molecular Formula: C27H24ClN5O5
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.15
• IUPAC Name: 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(Cl)cn4)cc3)nc(=O)n(C3CC(C(=O)O)C3)c2=O)cc1
• InChI: InChI=1S/C27H24ClN5O5/c1-16-2-4-17(5-3-16)15-32-25(31-26(36)33(27(32)37)21-12-18(13-21)24(34)35)30-20-7-9-22(10-8-20)38-23-11-6-19(28)14-29-23/h2-11,14,18,21H,12-13,15H2,1H3,(H,34,35)(H,30,31,36)
• InChIKey: URBRVNOMVQAFCA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 128.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid (CID 121295392) is 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(Cl)cn4)cc3)nc(=O)n(C3CC(C(=O)O)C3)c2=O)cc1.

What is the InChIKey of 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is URBRVNOMVQAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-16-2-4-17(5-3-16)15-32-25(31-26(36)33(27(32)37)21-12-18(13-21)24(34)35)30-20-7-9-22(10-8-20)38-23-11-6-19(28)14-29-23/h2-11,14,18,21H,12-13,15H2,1H3,(H,34,35)(H,30,31,36).

What are the key properties of 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid?

3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 533.97 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121295392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).