methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate

C22H26N6O5 — CID 51038467

IUPACmethyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C22H26N6O5/c1-31-19(30)15-33-14-13-32-12-11-23-20-26-21(24-16-5-3-2-4-6-16)28-22(27-20)25-17-7-9-18(29)10-8-17/h2-10,29H,11-15H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyXABIGJDZQVGMIM-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.68
Rot. Bonds13

About methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate (PubChem CID 51038467) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate
PubChem CID51038467
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Namemethyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1
InChIInChI=1S/C22H26N6O5/c1-31-19(30)15-33-14-13-32-12-11-23-20-26-21(24-16-5-3-2-4-6-16)28-22(27-20)25-17-7-9-18(29)10-8-17/h2-10,29H,11-15H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyXABIGJDZQVGMIM-UHFFFAOYSA-N
XLogP2.68
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate (CID 51038467) is methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate is COC(=O)COCCOCCNc1nc(Nc2ccccc2)nc(Nc2ccc(O)cc2)n1.
What is the InChIKey of methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate?
The InChIKey is XABIGJDZQVGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-31-19(30)15-33-14-13-32-12-11-23-20-26-21(24-16-5-3-2-4-6-16)28-22(27-20)25-17-7-9-18(29)10-8-17/h2-10,29H,11-15H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate has a molecular weight of 454.49 g/mol, XLogP of 2.68, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[4-anilino-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 51038467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).