6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C22H21FN6O — CID 78819335

IUPAC6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN(Cc2ccccc2)Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O/c23-17-8-10-18(11-9-17)25-22-27-20(26-21(24)28-22)15-29(14-19-7-4-12-30-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H3,24,25,26,27,28)
InChIKeyGOOHFLFLZUCLOY-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.13
Rot. Bonds8

About 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 78819335) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID78819335
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CN(Cc2ccccc2)Cc2ccco2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O/c23-17-8-10-18(11-9-17)25-22-27-20(26-21(24)28-22)15-29(14-19-7-4-12-30-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H3,24,25,26,27,28)
InChIKeyGOOHFLFLZUCLOY-UHFFFAOYSA-N
XLogP4.13
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 78819335) is 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CN(Cc2ccccc2)Cc2ccco2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GOOHFLFLZUCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-17-8-10-18(11-9-17)25-22-27-20(26-21(24)28-22)15-29(14-19-7-4-12-30-19)13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H3,24,25,26,27,28).
What are the key properties of 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 404.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 78819335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).