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

C13H12ClFN2S — CID 798404

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyPCSVLZBIHQQTQM-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.18
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 798404) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID798404
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3
InChIKeyPCSVLZBIHQQTQM-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 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 798404) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is PCSVLZBIHQQTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-8-6-9(2)17-13(16-8)18-7-10-11(14)4-3-5-12(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-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 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 798404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).