4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 166630370) has the molecular formula C26H36ClFN6O2 and a molecular weight of 519.07 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name	4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID	166630370
Molecular Formula	C26H36ClFN6O2
Molecular Weight	519.07 g/mol
Exact Mass	518.26
IUPAC Name	4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride
SMILES	CC(C)(C)c1ccc(-c2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)cc1.Cl
InChI	InChI=1S/C26H35FN6O2.ClH/c1-26(2,3)21-8-6-20(7-9-21)23-31-24(29-13-15-35-17-16-34-14-12-28)33-25(32-23)30-18-19-4-10-22(27)11-5-19;/h4-11H,12-18,28H2,1-3H3,(H2,29,30,31,32,33);1H
InChIKey	AXPQPSIAVFCYIP-UHFFFAOYSA-N
XLogP	4.41
TPSA	107.21 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride (CID 166630370) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride is CC(C)(C)c1ccc(-c2nc(NCCOCCOCCN)nc(NCc3ccc(F)cc3)n2)cc1.Cl.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is AXPQPSIAVFCYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O2.ClH/c1-26(2,3)21-8-6-20(7-9-21)23-31-24(29-13-15-35-17-16-34-14-12-28)33-25(32-23)30-18-19-4-10-22(27)11-5-19;/h4-11H,12-18,28H2,1-3H3,(H2,29,30,31,32,33);1H.

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-(4-tert-butylphenyl)-2-N-[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 166630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).