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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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).