(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

C24H20Cl2N6O5 — CID 121295474

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (PubChem CID 121295474) has the molecular formula C24H20Cl2N6O5 and a molecular weight of 543.37 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• PubChem CID: 121295474
• Molecular Formula: C24H20Cl2N6O5
• Molecular Weight: 543.37 g/mol
• Exact Mass: 542.09
• IUPAC Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cnc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C24H20Cl2N6O5/c1-14(21(33)34)12-32-23(35)30-22(31(24(32)36)13-15-2-4-16(25)5-3-15)29-17-6-8-18(9-7-17)37-20-11-27-19(26)10-28-20/h2-11,14H,12-13H2,1H3,(H,33,34)(H,29,30,35)/t14-/m0/s1
• InChIKey: HAMFTESJQYPRTL-AWEZNQCLSA-N
• XLogP: 3.81
• 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	543.37
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid (CID 121295474) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is C[C@@H](Cn1c(=O)nc(Nc2ccc(Oc3cnc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

The InChIKey is HAMFTESJQYPRTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20Cl2N6O5/c1-14(21(33)34)12-32-23(35)30-22(31(24(32)36)13-15-2-4-16(25)5-3-15)29-17-6-8-18(9-7-17)37-20-11-27-19(26)10-28-20/h2-11,14H,12-13H2,1H3,(H,33,34)(H,29,30,35)/t14-/m0/s1.

What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid?

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid has a molecular weight of 543.37 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121295474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).