4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine

C13H12ClFN2S — CID 23611380

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine
SMILESCc1cc(SCc2c(F)cccc2Cl)nc(C)n1
InChIInChI=1S/C13H12ClFN2S/c1-8-6-13(17-9(2)16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyLWAQMAIMBWBAAT-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.18
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine (PubChem CID 23611380) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine
PubChem CID23611380
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine
SMILESCc1cc(SCc2c(F)cccc2Cl)nc(C)n1
InChIInChI=1S/C13H12ClFN2S/c1-8-6-13(17-9(2)16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyLWAQMAIMBWBAAT-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine (CID 23611380) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine is Cc1cc(SCc2c(F)cccc2Cl)nc(C)n1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine?
The InChIKey is LWAQMAIMBWBAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-8-6-13(17-9(2)16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine has a molecular weight of 282.77 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 23611380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).