2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C25H33F2N7O — CID 56647649

IUPAC2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCOCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C25H33F2N7O/c1-34(2)16-18-35-17-15-30-25-32-23(28-13-11-19-3-7-21(26)8-4-19)31-24(33-25)29-14-12-20-5-9-22(27)10-6-20/h3-10H,11-18H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyWKYHVUSXGSBWSU-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.45
Rot. Bonds15

About 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56647649) has the molecular formula C25H33F2N7O and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56647649
Molecular FormulaC25H33F2N7O
Molecular Weight485.58 g/mol
Exact Mass485.27
IUPAC Name2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCOCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C25H33F2N7O/c1-34(2)16-18-35-17-15-30-25-32-23(28-13-11-19-3-7-21(26)8-4-19)31-24(33-25)29-14-12-20-5-9-22(27)10-6-20/h3-10H,11-18H2,1-2H3,(H3,28,29,30,31,32,33)
InChIKeyWKYHVUSXGSBWSU-UHFFFAOYSA-N
XLogP3.45
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 56647649) is 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCOCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is WKYHVUSXGSBWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O/c1-34(2)16-18-35-17-15-30-25-32-23(28-13-11-19-3-7-21(26)8-4-19)31-24(33-25)29-14-12-20-5-9-22(27)10-6-20/h3-10H,11-18H2,1-2H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 485.58 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-N,6-N-bis[2-(4-fluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).