methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

C25H21Cl2N5O5 — CID 121295672

About methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 121295672) has the molecular formula C25H21Cl2N5O5 and a molecular weight of 542.38 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• PubChem CID: 121295672
• Molecular Formula: C25H21Cl2N5O5
• Molecular Weight: 542.38 g/mol
• Exact Mass: 541.09
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• SMILES: COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3ccc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C25H21Cl2N5O5/c1-36-22(33)12-13-31-24(34)30-23(32(25(31)35)15-16-2-4-17(26)5-3-16)29-19-7-9-20(10-8-19)37-21-11-6-18(27)14-28-21/h2-11,14H,12-13,15H2,1H3,(H,29,30,34)
• InChIKey: KPOFBJFBAQLXMI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 121295672) is methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

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

The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3ccc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.

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

The InChIKey is KPOFBJFBAQLXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O5/c1-36-22(33)12-13-31-24(34)30-23(32(25(31)35)15-16-2-4-17(26)5-3-16)29-19-7-9-20(10-8-19)37-21-11-6-18(27)14-28-21/h2-11,14H,12-13,15H2,1H3,(H,29,30,34).

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

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 542.38 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 121295672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).