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

C25H22Cl2N6O5 — CID 121295541

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

3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 121295541) has the molecular formula C25H22Cl2N6O5 and a molecular weight of 557.39 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 121295541
• Molecular Formula: C25H22Cl2N6O5
• Molecular Weight: 557.39 g/mol
• Exact Mass: 556.10
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3cc(Cl)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C25H22Cl2N6O5/c1-25(2,21(34)35)13-33-23(36)31-22(32(24(33)37)12-15-3-5-16(26)6-4-15)30-17-7-9-18(10-8-17)38-20-11-19(27)28-14-29-20/h3-11,14H,12-13H2,1-2H3,(H,34,35)(H,30,31,36)
• InChIKey: YEDBGRDFLMHAGG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid (CID 121295541) is 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1c(=O)nc(Nc2ccc(Oc3cc(Cl)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

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

The InChIKey is YEDBGRDFLMHAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O5/c1-25(2,21(34)35)13-33-23(36)31-22(32(24(33)37)12-15-3-5-16(26)6-4-15)30-17-7-9-18(10-8-17)38-20-11-19(27)28-14-29-20/h3-11,14H,12-13H2,1-2H3,(H,34,35)(H,30,31,36).

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

3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 557.39 g/mol, XLogP of 4.20, 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]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 121295541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).