6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

C23H20FN7 — CID 171978862

IUPAC6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESFc1ccccc1/C=N\Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H20FN7/c24-20-14-8-7-11-18(20)16-26-31-23-29-21(25-15-17-9-3-1-4-10-17)28-22(30-23)27-19-12-5-2-6-13-19/h1-14,16H,15H2,(H3,25,27,28,29,30,31)/b26-16-
InChIKeyZKRFNBCHINKXSR-QQXSKIMKSA-N
MW413.46 g/mol
LogP4.81
Rot. Bonds8

About 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 171978862) has the molecular formula C23H20FN7 and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID171978862
Molecular FormulaC23H20FN7
Molecular Weight413.46 g/mol
Exact Mass413.18
IUPAC Name6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESFc1ccccc1/C=N\Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C23H20FN7/c24-20-14-8-7-11-18(20)16-26-31-23-29-21(25-15-17-9-3-1-4-10-17)28-22(30-23)27-19-12-5-2-6-13-19/h1-14,16H,15H2,(H3,25,27,28,29,30,31)/b26-16-
InChIKeyZKRFNBCHINKXSR-QQXSKIMKSA-N
XLogP4.81
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 171978862) is 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is Fc1ccccc1/C=N\Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZKRFNBCHINKXSR-QQXSKIMKSA-N. The full InChI is InChI=1S/C23H20FN7/c24-20-14-8-7-11-18(20)16-26-31-23-29-21(25-15-17-9-3-1-4-10-17)28-22(30-23)27-19-12-5-2-6-13-19/h1-14,16H,15H2,(H3,25,27,28,29,30,31)/b26-16-.
What are the key properties of 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 413.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 171978862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).