2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine

C18H24N2O2S — CID 2184847

IUPAC2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
SMILESCC(C)(C)c1ccccc1OCCOCCSc1ncccn1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)15-7-4-5-8-16(15)22-12-11-21-13-14-23-17-19-9-6-10-20-17/h4-10H,11-14H2,1-3H3
InChIKeyYUOJAQKQVKIORQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.96
Rot. Bonds8

About 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine

2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine (PubChem CID 2184847) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
PubChem CID2184847
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine
SMILESCC(C)(C)c1ccccc1OCCOCCSc1ncccn1
InChIInChI=1S/C18H24N2O2S/c1-18(2,3)15-7-4-5-8-16(15)22-12-11-21-13-14-23-17-19-9-6-10-20-17/h4-10H,11-14H2,1-3H3
InChIKeyYUOJAQKQVKIORQ-UHFFFAOYSA-N
XLogP3.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.96
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-[2-(2-Bromo-4-methylphenoxy)ethylsulfanyl]pyrimidine
CID 1825716
[5-(4-Hexyloxy-phenyl)-pyrimidin-2-yl]-methyl-sulfane
CID 2728726
(4-Ethoxy-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 6498225
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-(1-Naphthalenyloxy)ethylthio]pyrimidine
CID 2184557
2-{[2-(2,4-Dimethylphenoxy)ethyl]thio}pyrimidine
CID 2184562
2-{[2-(4-Propoxyphenoxy)ethyl]thio}pyrimidine
CID 2199231
2-{[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]sulfanyl}pyrimidine
CID 2199716
1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
2-{[3-(3-Tert-butylphenoxy)propyl]thio}pyrimidine
CID 2199975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine (CID 2184847) is 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine is CC(C)(C)c1ccccc1OCCOCCSc1ncccn1.
What is the InChIKey of 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
The InChIKey is YUOJAQKQVKIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-18(2,3)15-7-4-5-8-16(15)22-12-11-21-13-14-23-17-19-9-6-10-20-17/h4-10H,11-14H2,1-3H3.
What are the key properties of 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine?
2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine has a molecular weight of 332.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-tert-butylphenoxy)ethoxy]ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).