4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine

C38H40N10O2 — CID 71454317

IUPAC4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c(Oc2nc(NCCNc3nc(Nc4ccccc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C38H40N10O2/c1-23-19-25(3)31(26(4)20-23)49-37-45-33(43-35(47-37)41-29-13-9-7-10-14-29)39-17-18-40-34-44-36(42-30-15-11-8-12-16-30)48-38(46-34)50-32-27(5)21-24(2)22-28(32)6/h7-16,19-22H,17-18H2,1-6H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKeyXHCFUQQHHBMEFY-UHFFFAOYSA-N
MW668.81 g/mol
LogP8.50
Rot. Bonds13

About 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine

4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 71454317) has the molecular formula C38H40N10O2 and a molecular weight of 668.81 g/mol. Its IUPAC name is 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine
PubChem CID71454317
Molecular FormulaC38H40N10O2
Molecular Weight668.81 g/mol
Exact Mass668.33
IUPAC Name4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)c(Oc2nc(NCCNc3nc(Nc4ccccc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C38H40N10O2/c1-23-19-25(3)31(26(4)20-23)49-37-45-33(43-35(47-37)41-29-13-9-7-10-14-29)39-17-18-40-34-44-36(42-30-15-11-8-12-16-30)48-38(46-34)50-32-27(5)21-24(2)22-28(32)6/h7-16,19-22H,17-18H2,1-6H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKeyXHCFUQQHHBMEFY-UHFFFAOYSA-N
XLogP8.50
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine (CID 71454317) is 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine is Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4ccccc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1.
What is the InChIKey of 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is XHCFUQQHHBMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O2/c1-23-19-25(3)31(26(4)20-23)49-37-45-33(43-35(47-37)41-29-13-9-7-10-14-29)39-17-18-40-34-44-36(42-30-15-11-8-12-16-30)48-38(46-34)50-32-27(5)21-24(2)22-28(32)6/h7-16,19-22H,17-18H2,1-6H3,(H2,39,41,43,45,47)(H2,40,42,44,46,48).
What are the key properties of 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine?
4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 668.81 g/mol, XLogP of 8.50, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethyl]-2-N-phenyl-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71454317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).