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

C27H24N6O5 — CID 118945709

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

methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 118945709) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• PubChem CID: 118945709
• Molecular Formula: C27H24N6O5
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.18
• IUPAC Name: methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
• SMILES: COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cccc(C#N)n3)cc2)n(Cc2ccc(C)cc2)c1=O
• InChI: InChI=1S/C27H24N6O5/c1-18-6-8-19(9-7-18)17-33-25(31-26(35)32(27(33)36)15-14-24(34)37-2)30-20-10-12-22(13-11-20)38-23-5-3-4-21(16-28)29-23/h3-13H,14-15,17H2,1-2H3,(H,30,31,35)
• InChIKey: XTIHGIZSFRXFDJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 141.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 118945709) is methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

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

The canonical SMILES for methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cccc(C#N)n3)cc2)n(Cc2ccc(C)cc2)c1=O.

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

The InChIKey is XTIHGIZSFRXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-18-6-8-19(9-7-18)17-33-25(31-26(35)32(27(33)36)15-14-24(34)37-2)30-20-10-12-22(13-11-20)38-23-5-3-4-21(16-28)29-23/h3-13H,14-15,17H2,1-2H3,(H,30,31,35).

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

methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 512.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 118945709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).