4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C20H37N9O6 — CID 172635105

IUPAC4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(OCCOCCOCCOCCOCCOCCN=[N+]=[N-])n2)CC1
InChIInChI=1S/C20H37N9O6/c1-28-3-5-29(6-4-28)19-24-18(21)25-20(26-19)35-17-16-34-15-14-33-13-12-32-11-10-31-9-8-30-7-2-23-27-22/h2-17H2,1H3,(H2,21,24,25,26)
InChIKeyYBYLXGGPKNYJOO-UHFFFAOYSA-N
MW499.57 g/mol
LogP-0.02
Rot. Bonds20

About 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 172635105) has the molecular formula C20H37N9O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID172635105
Molecular FormulaC20H37N9O6
Molecular Weight499.57 g/mol
Exact Mass499.29
IUPAC Name4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(OCCOCCOCCOCCOCCOCCN=[N+]=[N-])n2)CC1
InChIInChI=1S/C20H37N9O6/c1-28-3-5-29(6-4-28)19-24-18(21)25-20(26-19)35-17-16-34-15-14-33-13-12-32-11-10-31-9-8-30-7-2-23-27-22/h2-17H2,1H3,(H2,21,24,25,26)
InChIKeyYBYLXGGPKNYJOO-UHFFFAOYSA-N
XLogP-0.02
TPSA175.31 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 172635105) is 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(N)nc(OCCOCCOCCOCCOCCOCCN=[N+]=[N-])n2)CC1.
What is the InChIKey of 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YBYLXGGPKNYJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N9O6/c1-28-3-5-29(6-4-28)19-24-18(21)25-20(26-19)35-17-16-34-15-14-33-13-12-32-11-10-31-9-8-30-7-2-23-27-22/h2-17H2,1H3,(H2,21,24,25,26).
What are the key properties of 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 499.57 g/mol, XLogP of -0.02, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 172635105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).