2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine

C21H23ClN8O — CID 71511622

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1
InChIInChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)
InChIKeyYRQBNFDRSZQBNL-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.70
Rot. Bonds8

About 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 71511622) has the molecular formula C21H23ClN8O and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID71511622
Molecular FormulaC21H23ClN8O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1
InChIInChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)
InChIKeyYRQBNFDRSZQBNL-UHFFFAOYSA-N
XLogP3.70
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine (CID 71511622) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3nc(N)nc(N)n3)c2c1.
What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is YRQBNFDRSZQBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 438.92 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71511622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).