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

C26H22N6O5 — CID 118945514

IUPAC3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4ccc(C#N)cn4)cc3)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C26H22N6O5/c1-17-2-4-18(5-3-17)16-32-24(30-25(35)31(26(32)36)13-12-23(33)34)29-20-7-9-21(10-8-20)37-22-11-6-19(14-27)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,33,34)(H,29,30,35)
InChIKeyGTJMSVRAEUYRRR-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.04
Rot. Bonds9

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

3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 118945514) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
PubChem CID118945514
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4ccc(C#N)cn4)cc3)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C26H22N6O5/c1-17-2-4-18(5-3-17)16-32-24(30-25(35)31(26(32)36)13-12-23(33)34)29-20-7-9-21(10-8-20)37-22-11-6-19(14-27)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,33,34)(H,29,30,35)
InChIKeyGTJMSVRAEUYRRR-UHFFFAOYSA-N
XLogP3.04
TPSA152.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid (CID 118945514) is 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(Nc3ccc(Oc4ccc(C#N)cn4)cc3)nc(=O)n(CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is GTJMSVRAEUYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O5/c1-17-2-4-18(5-3-17)16-32-24(30-25(35)31(26(32)36)13-12-23(33)34)29-20-7-9-21(10-8-20)37-22-11-6-19(14-27)15-28-22/h2-11,15H,12-13,16H2,1H3,(H,33,34)(H,29,30,35).
What are the key properties of 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid?
3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 498.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(5-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 118945514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).