2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine

C14H16N2O2S — CID 2935739

IUPAC2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine
SMILESc1ccc(OCCOCCSc2ncccn2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-5-13(6-3-1)18-10-9-17-11-12-19-14-15-7-4-8-16-14/h1-8H,9-12H2
InChIKeyGRLKNHIFESWAJK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.66
Rot. Bonds8

About 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine

2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine (PubChem CID 2935739) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine
PubChem CID2935739
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine
SMILESc1ccc(OCCOCCSc2ncccn2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-5-13(6-3-1)18-10-9-17-11-12-19-14-15-7-4-8-16-14/h1-8H,9-12H2
InChIKeyGRLKNHIFESWAJK-UHFFFAOYSA-N
XLogP2.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine (CID 2935739) is 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine is c1ccc(OCCOCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine?
The InChIKey is GRLKNHIFESWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-5-13(6-3-1)18-10-9-17-11-12-19-14-15-7-4-8-16-14/h1-8H,9-12H2.
What are the key properties of 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine?
2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine has a molecular weight of 276.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxyethoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2935739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).