6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

C24H22BrN7 — CID 4166719

IUPAC6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCC(=NNc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrN7/c1-17(19-12-14-20(25)15-13-19)31-32-24-29-22(26-16-18-8-4-2-5-9-18)28-23(30-24)27-21-10-6-3-7-11-21/h2-15H,16H2,1H3,(H3,26,27,28,29,30,32)
InChIKeyXBXRYVHFILUBAJ-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.83
Rot. Bonds8

About 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 4166719) has the molecular formula C24H22BrN7 and a molecular weight of 488.39 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID4166719
Molecular FormulaC24H22BrN7
Molecular Weight488.39 g/mol
Exact Mass487.11
IUPAC Name6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCC(=NNc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C24H22BrN7/c1-17(19-12-14-20(25)15-13-19)31-32-24-29-22(26-16-18-8-4-2-5-9-18)28-23(30-24)27-21-10-6-3-7-11-21/h2-15H,16H2,1H3,(H3,26,27,28,29,30,32)
InChIKeyXBXRYVHFILUBAJ-UHFFFAOYSA-N
XLogP5.83
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.83
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'}

Analyze 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
2-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6176095
4-N-(2,4-dimethylphenyl)-6-N-phenyl-2-N-(1-phenylethylideneamino)-1,3,5-triazine-2,4,6-triamine
CID 78460794
2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine
CID 3827063
4-[N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 4082314
4-[(E)-N-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135636683
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267
2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
CID 91094549
N-[4-[N-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 5180598
N-[(E)-1-(4-ethylphenyl)ethylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338885
6-N-benzyl-2-N-[(Z)-(2-fluorophenyl)methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171978862
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 4166719) is 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is CC(=NNc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XBXRYVHFILUBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN7/c1-17(19-12-14-20(25)15-13-19)31-32-24-29-22(26-16-18-8-4-2-5-9-18)28-23(30-24)27-21-10-6-3-7-11-21/h2-15H,16H2,1H3,(H3,26,27,28,29,30,32).
What are the key properties of 6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 488.39 g/mol, XLogP of 5.83, 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-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 4166719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).