4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine

C21H34N8O3 — CID 23984709

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCOCCOCCNc1nc(NCCc2ccccn2)nc(NCC2CCCO2)n1
InChIInChI=1S/C21H34N8O3/c22-7-12-30-14-15-31-13-10-25-20-27-19(24-9-6-17-4-1-2-8-23-17)28-21(29-20)26-16-18-5-3-11-32-18/h1-2,4,8,18H,3,5-7,9-16,22H2,(H3,24,25,26,27,28,29)
InChIKeyIBRWBKHUAUUMED-UHFFFAOYSA-N
MW446.56 g/mol
LogP0.92
Rot. Bonds16

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23984709) has the molecular formula C21H34N8O3 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23984709
Molecular FormulaC21H34N8O3
Molecular Weight446.56 g/mol
Exact Mass446.28
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESNCCOCCOCCNc1nc(NCCc2ccccn2)nc(NCC2CCCO2)n1
InChIInChI=1S/C21H34N8O3/c22-7-12-30-14-15-31-13-10-25-20-27-19(24-9-6-17-4-1-2-8-23-17)28-21(29-20)26-16-18-5-3-11-32-18/h1-2,4,8,18H,3,5-7,9-16,22H2,(H3,24,25,26,27,28,29)
InChIKeyIBRWBKHUAUUMED-UHFFFAOYSA-N
XLogP0.92
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 23984709) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine is NCCOCCOCCNc1nc(NCCc2ccccn2)nc(NCC2CCCO2)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IBRWBKHUAUUMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N8O3/c22-7-12-30-14-15-31-13-10-25-20-27-19(24-9-6-17-4-1-2-8-23-17)28-21(29-20)26-16-18-5-3-11-32-18/h1-2,4,8,18H,3,5-7,9-16,22H2,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 446.56 g/mol, XLogP of 0.92, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(oxolan-2-ylmethyl)-6-N-(2-pyridin-2-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23984709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).