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

C33H31ClN8O — CID 46879146

IUPAC6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C33H31ClN8O/c1-3-4-18-35-31-40-32(37-22-8-6-5-7-9-22)42-33(41-31)38-24-13-11-23(12-14-24)36-30-26-16-10-21(34)19-29(26)39-28-17-15-25(43-2)20-27(28)30/h5-17,19-20H,3-4,18H2,1-2H3,(H,36,39)(H3,35,37,38,40,41,42)
InChIKeyCHLNZJZXCZLXKI-UHFFFAOYSA-N
MW591.12 g/mol
LogP8.68
Rot. Bonds11

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

6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879146) has the molecular formula C33H31ClN8O and a molecular weight of 591.12 g/mol. Its IUPAC name is 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46879146
Molecular FormulaC33H31ClN8O
Molecular Weight591.12 g/mol
Exact Mass590.23
IUPAC Name6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C33H31ClN8O/c1-3-4-18-35-31-40-32(37-22-8-6-5-7-9-22)42-33(41-31)38-24-13-11-23(12-14-24)36-30-26-16-10-21(34)19-29(26)39-28-17-15-25(43-2)20-27(28)30/h5-17,19-20H,3-4,18H2,1-2H3,(H,36,39)(H3,35,37,38,40,41,42)
InChIKeyCHLNZJZXCZLXKI-UHFFFAOYSA-N
XLogP8.68
TPSA108.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.12
LogP ≤ 58.68
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 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46879146) is 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is CCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1.
What is the InChIKey of 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CHLNZJZXCZLXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN8O/c1-3-4-18-35-31-40-32(37-22-8-6-5-7-9-22)42-33(41-31)38-24-13-11-23(12-14-24)36-30-26-16-10-21(34)19-29(26)39-28-17-15-25(43-2)20-27(28)30/h5-17,19-20H,3-4,18H2,1-2H3,(H,36,39)(H3,35,37,38,40,41,42).
What are the key properties of 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 591.12 g/mol, XLogP of 8.68, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).