2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C26H28N6O2 — CID 59600332

IUPAC2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3cccc4ccccc34)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H28N6O2/c1-19-27-25(30-26(28-19)32-15-13-31(14-16-32)17-18-33)29-21-9-11-22(12-10-21)34-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,33H,13-18H2,1H3,(H,27,28,29,30)
InChIKeyXZCFRLZUAMQHDN-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 59600332) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID59600332
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ccc(Oc3cccc4ccccc34)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H28N6O2/c1-19-27-25(30-26(28-19)32-15-13-31(14-16-32)17-18-33)29-21-9-11-22(12-10-21)34-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,33H,13-18H2,1H3,(H,27,28,29,30)
InChIKeyXZCFRLZUAMQHDN-UHFFFAOYSA-N
XLogP3.98
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 59600332) is 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ccc(Oc3cccc4ccccc34)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is XZCFRLZUAMQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-19-27-25(30-26(28-19)32-15-13-31(14-16-32)17-18-33)29-21-9-11-22(12-10-21)34-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,33H,13-18H2,1H3,(H,27,28,29,30).
What are the key properties of 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 456.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-6-(4-naphthalen-1-yloxyanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).