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

C15H18N2O2S — CID 2199231

IUPAC2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCCCOc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C15H18N2O2S/c1-2-10-18-13-4-6-14(7-5-13)19-11-12-20-15-16-8-3-9-17-15/h3-9H,2,10-12H2,1H3
InChIKeyVQSLXTREUCUJHH-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.44
Rot. Bonds8

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

2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2199231) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine
PubChem CID2199231
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCCCOc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C15H18N2O2S/c1-2-10-18-13-4-6-14(7-5-13)19-11-12-20-15-16-8-3-9-17-15/h3-9H,2,10-12H2,1H3
InChIKeyVQSLXTREUCUJHH-UHFFFAOYSA-N
XLogP3.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.44
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-propoxyphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine (CID 2199231) is 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine is CCCOc1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is VQSLXTREUCUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-10-18-13-4-6-14(7-5-13)19-11-12-20-15-16-8-3-9-17-15/h3-9H,2,10-12H2,1H3.
What are the key properties of 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 290.39 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2199231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).