2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C26H25Cl2N5O — CID 123611987

IUPAC2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(CCCCc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C26H25Cl2N5O/c1-34-23-14-12-21(13-15-23)29-25-31-24(11-3-2-6-18-7-4-8-19(27)16-18)32-26(33-25)30-22-10-5-9-20(28)17-22/h4-5,7-10,12-17H,2-3,6,11H2,1H3,(H2,29,30,31,32,33)
InChIKeyLUPOWNXPHGCAAX-UHFFFAOYSA-N
MW494.43 g/mol
LogP7.24
Rot. Bonds10

About 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 123611987) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID123611987
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(CCCCc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C26H25Cl2N5O/c1-34-23-14-12-21(13-15-23)29-25-31-24(11-3-2-6-18-7-4-8-19(27)16-18)32-26(33-25)30-22-10-5-9-20(28)17-22/h4-5,7-10,12-17H,2-3,6,11H2,1H3,(H2,29,30,31,32,33)
InChIKeyLUPOWNXPHGCAAX-UHFFFAOYSA-N
XLogP7.24
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 123611987) is 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(CCCCc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LUPOWNXPHGCAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-34-23-14-12-21(13-15-23)29-25-31-24(11-3-2-6-18-7-4-8-19(27)16-18)32-26(33-25)30-22-10-5-9-20(28)17-22/h4-5,7-10,12-17H,2-3,6,11H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 494.43 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-6-[4-(3-chlorophenyl)butyl]-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 123611987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).