2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine

C17H22N2O2S — CID 15764881

IUPAC2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCCCC(C)Oc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C17H22N2O2S/c1-3-5-14(2)21-16-8-6-15(7-9-16)20-12-13-22-17-18-10-4-11-19-17/h4,6-11,14H,3,5,12-13H2,1-2H3
InChIKeyPHLRUKAVRRXYBX-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.22
Rot. Bonds9

About 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine

2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 15764881) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine
PubChem CID15764881
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine
SMILESCCCC(C)Oc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C17H22N2O2S/c1-3-5-14(2)21-16-8-6-15(7-9-16)20-12-13-22-17-18-10-4-11-19-17/h4,6-11,14H,3,5,12-13H2,1-2H3
InChIKeyPHLRUKAVRRXYBX-UHFFFAOYSA-N
XLogP4.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine (CID 15764881) is 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine is CCCC(C)Oc1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is PHLRUKAVRRXYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-5-14(2)21-16-8-6-15(7-9-16)20-12-13-22-17-18-10-4-11-19-17/h4,6-11,14H,3,5,12-13H2,1-2H3.
What are the key properties of 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 318.44 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 15764881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).