2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine

C14H16N2OS — CID 2184562

IUPAC2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine
SMILESCc1ccc(OCCSc2ncccn2)c(C)c1
InChIInChI=1S/C14H16N2OS/c1-11-4-5-13(12(2)10-11)17-8-9-18-14-15-6-3-7-16-14/h3-7,10H,8-9H2,1-2H3
InChIKeyVBXWHUZALJAKGS-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine

2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2184562) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine
PubChem CID2184562
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine
SMILESCc1ccc(OCCSc2ncccn2)c(C)c1
InChIInChI=1S/C14H16N2OS/c1-11-4-5-13(12(2)10-11)17-8-9-18-14-15-6-3-7-16-14/h3-7,10H,8-9H2,1-2H3
InChIKeyVBXWHUZALJAKGS-UHFFFAOYSA-N
XLogP3.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
[5-(4-Hexyloxy-phenyl)-pyrimidin-2-yl]-methyl-sulfane
CID 2728726
(4-Ethoxy-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 6498225
2-(pyrimidin-2-ylsulfanyl)-N'-{(E)-[4-(thietan-3-yloxy)phenyl]methylidene}acetohydrazide
CID 9677318
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184
5-[(4-Ethoxy-3,5-diethylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112756
5-(4-Ethoxybenzyl)pyrimidine-2,4-diamine
CID 789778
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine (CID 2184562) is 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine is Cc1ccc(OCCSc2ncccn2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is VBXWHUZALJAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-11-4-5-13(12(2)10-11)17-8-9-18-14-15-6-3-7-16-14/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 260.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2184562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).