2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione

C26H22N8O2 — CID 166625127

IUPAC2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1nc(NN2C(=O)c3cccc4cccc(c34)C2=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C26H22N8O2/c1-2-3-14-27-24-29-25(31-26(30-24)33-15-28-19-12-4-5-13-20(19)33)32-34-22(35)17-10-6-8-16-9-7-11-18(21(16)17)23(34)36/h4-13,15H,2-3,14H2,1H3,(H2,27,29,30,31,32)
InChIKeyKKRLFTVIOUVHOM-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.20
Rot. Bonds7

About 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione

2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione (PubChem CID 166625127) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione
PubChem CID166625127
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCNc1nc(NN2C(=O)c3cccc4cccc(c34)C2=O)nc(-n2cnc3ccccc32)n1
InChIInChI=1S/C26H22N8O2/c1-2-3-14-27-24-29-25(31-26(30-24)33-15-28-19-12-4-5-13-20(19)33)32-34-22(35)17-10-6-8-16-9-7-11-18(21(16)17)23(34)36/h4-13,15H,2-3,14H2,1H3,(H2,27,29,30,31,32)
InChIKeyKKRLFTVIOUVHOM-UHFFFAOYSA-N
XLogP4.20
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-dibutyl-6-diphenylphosphanyl-1,3,5-triazine-2,4-diamine
CID 44515508
3-(benzimidazol-1-yl)-1-ethylquinoxalin-2-one
CID 162419791
N-[1-(1-methylbenzimidazol-2-yl)ethyl]butan-1-amine
CID 43192433
4-(benzimidazol-1-yl)-N-ethylpyrimidin-2-amine
CID 80854162
1-(2-ethylphenyl)benzimidazole
CID 22078308
[4-(benzimidazol-1-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine
CID 80901290
2-(butylamino)-1-methylquinazolin-4-one
CID 10513705
1-[5-(benzimidazol-1-yl)thiophen-2-yl]pentan-1-one
CID 58284825
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
6-(benzimidazol-1-yl)-3,5-dichloro-N-ethylpyridin-2-amine
CID 102760242
4-(benzimidazol-1-yl)-5-chloro-N-ethylpyrimidin-2-amine
CID 80853710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione (CID 166625127) is 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione is CCCCNc1nc(NN2C(=O)c3cccc4cccc(c34)C2=O)nc(-n2cnc3ccccc32)n1.
What is the InChIKey of 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KKRLFTVIOUVHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-2-3-14-27-24-29-25(31-26(30-24)33-15-28-19-12-4-5-13-20(19)33)32-34-22(35)17-10-6-8-16-9-7-11-18(21(16)17)23(34)36/h4-13,15H,2-3,14H2,1H3,(H2,27,29,30,31,32).
What are the key properties of 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione?
2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 478.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-yl)-6-(butylamino)-1,3,5-triazin-2-yl]amino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 166625127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).