2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine

C20H20N2O2S — CID 2199242

IUPAC2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine
SMILESc1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-8-17(9-3-1)24-19-11-6-10-18(16-19)23-14-4-5-15-25-20-21-12-7-13-22-20/h1-3,6-13,16H,4-5,14-15H2
InChIKeyXAIZFLSDVFNJCA-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.22
Rot. Bonds9

About 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine

2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine (PubChem CID 2199242) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine
PubChem CID2199242
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine
SMILESc1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-8-17(9-3-1)24-19-11-6-10-18(16-19)23-14-4-5-15-25-20-21-12-7-13-22-20/h1-3,6-13,16H,4-5,14-15H2
InChIKeyXAIZFLSDVFNJCA-UHFFFAOYSA-N
XLogP5.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[4-(3-Methoxyphenoxy)butyl]thio}pyrimidine
CID 2183582
2-{[2-(4-Methoxyphenoxy)ethyl]thio}pyrimidine
CID 2183617
2-[3-(4-Methoxyphenoxy)propylsulfanyl]pyrimidine
CID 2183703
2-[2-(4-Chlorophenoxy)ethylthio]pyrimidine
CID 2184843
2-{[2-(4-Propoxyphenoxy)ethyl]thio}pyrimidine
CID 2199231
2-{[4-(2-Fluorophenoxy)butyl]thio}pyrimidine
CID 2200018
2-{[2-(2-Phenoxyethoxy)ethyl]thio}pyrimidine
CID 2935739
2-{[4-(2-Methoxyphenoxy)-2-butyn-1-yl]thio}pyrimidine
CID 2216141
2,4-Diphenoxypyrimidine
CID 3008436
2-{[2-(3-Bromophenoxy)ethyl]thio}pyrimidine
CID 2086774
2-{[4-(4-Chlorophenoxy)butyl]thio}pyrimidine
CID 2183668
2-({2-[2-(3-Methylphenoxy)ethoxy]ethyl}thio)pyrimidine
CID 2184789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine?
The IUPAC name of 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine (CID 2199242) is 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine?
The canonical SMILES for 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine is c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1.
What is the InChIKey of 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine?
The InChIKey is XAIZFLSDVFNJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-8-17(9-3-1)24-19-11-6-10-18(16-19)23-14-4-5-15-25-20-21-12-7-13-22-20/h1-3,6-13,16H,4-5,14-15H2.
What are the key properties of 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine?
2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine has a molecular weight of 352.46 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenoxyphenoxy)butylsulfanyl]pyrimidine is sourced from PubChem (CID 2199242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).