2-(6-chlorohexylsulfanyl)-4-methylpyrimidine

C11H17ClN2S — CID 62268363

IUPAC2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCCCCCCCl)n1
InChIInChI=1S/C11H17ClN2S/c1-10-6-8-13-11(14-10)15-9-5-3-2-4-7-12/h6,8H,2-5,7,9H2,1H3
InChIKeyUWGWXILVYNDVQT-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.68
Rot. Bonds7

About 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine

2-(6-chlorohexylsulfanyl)-4-methylpyrimidine (PubChem CID 62268363) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
PubChem CID62268363
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
SMILESCc1ccnc(SCCCCCCCl)n1
InChIInChI=1S/C11H17ClN2S/c1-10-6-8-13-11(14-10)15-9-5-3-2-4-7-12/h6,8H,2-5,7,9H2,1H3
InChIKeyUWGWXILVYNDVQT-UHFFFAOYSA-N
XLogP3.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine 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-(6-chlorohexylsulfanyl)-4-methylpyrimidine?
The IUPAC name of 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine (CID 62268363) is 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine.
What is the SMILES notation for 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine?
The canonical SMILES for 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine is Cc1ccnc(SCCCCCCCl)n1.
What is the InChIKey of 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine?
The InChIKey is UWGWXILVYNDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-10-6-8-13-11(14-10)15-9-5-3-2-4-7-12/h6,8H,2-5,7,9H2,1H3.
What are the key properties of 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine?
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine has a molecular weight of 244.79 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexylsulfanyl)-4-methylpyrimidine is sourced from PubChem (CID 62268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).