2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine

C13H14N2O2S — CID 2183617

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCOc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2O2S/c1-16-11-3-5-12(6-4-11)17-9-10-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeyHQTMMEONIZTDQQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine

2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2183617) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine
PubChem CID2183617
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCOc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2O2S/c1-16-11-3-5-12(6-4-11)17-9-10-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeyHQTMMEONIZTDQQ-UHFFFAOYSA-N
XLogP2.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
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-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine (CID 2183617) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine is COc1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is HQTMMEONIZTDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-16-11-3-5-12(6-4-11)17-9-10-18-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 262.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2183617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).