2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine

C14H15ClN2OS — CID 2199840

IUPAC2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
SMILESCCc1cc(OCCSc2ncccn2)ccc1Cl
InChIInChI=1S/C14H15ClN2OS/c1-2-11-10-12(4-5-13(11)15)18-8-9-19-14-16-6-3-7-17-14/h3-7,10H,2,8-9H2,1H3
InChIKeyOZTFOELXYUFVAA-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine

2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2199840) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
PubChem CID2199840
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
SMILESCCc1cc(OCCSc2ncccn2)ccc1Cl
InChIInChI=1S/C14H15ClN2OS/c1-2-11-10-12(4-5-13(11)15)18-8-9-19-14-16-6-3-7-17-14/h3-7,10H,2,8-9H2,1H3
InChIKeyOZTFOELXYUFVAA-UHFFFAOYSA-N
XLogP3.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine (CID 2199840) is 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine is CCc1cc(OCCSc2ncccn2)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is OZTFOELXYUFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-2-11-10-12(4-5-13(11)15)18-8-9-19-14-16-6-3-7-17-14/h3-7,10H,2,8-9H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 294.81 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2199840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).