3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

C25H23ClN6O5 — CID 121295478

About 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 121295478) has the molecular formula C25H23ClN6O5 and a molecular weight of 522.95 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121295478
• Molecular Formula: C25H23ClN6O5
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.14
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3cnccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C25H23ClN6O5/c1-25(2,21(33)34)15-32-23(35)30-22(31(24(32)36)14-16-3-5-17(26)6-4-16)29-18-7-9-19(10-8-18)37-20-13-27-11-12-28-20/h3-13H,14-15H2,1-2H3,(H,33,34)(H,29,30,35)
• InChIKey: DVJQMYXLYGAUNZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 121295478) is 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3cnccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is DVJQMYXLYGAUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O5/c1-25(2,21(33)34)15-32-23(35)30-22(31(24(32)36)14-16-3-5-17(26)6-4-16)29-18-7-9-19(10-8-18)37-20-13-27-11-12-28-20/h3-13H,14-15H2,1-2H3,(H,33,34)(H,29,30,35).

What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid?

3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 522.95 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121295478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).