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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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
CID 2730606
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4-Chloro-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471761
4-Chloro-2-phenyl-6-[(phenylsulfanyl)methyl]pyrimidine
CID 1486730
2-(2-Chlorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl isopropyl sulfide
CID 7315397
2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 798404
(2-Chloro-6-fluoro-benzyl)-[3-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123420
2-[2-(4-Chloro-phenylmethanesulfinyl)-ethylsulfanyl]-4,6-dimethyl-pyrimidine
CID 654944
2-(2-Chlorophenyl)-6-(1-pyrrolidinyl)-4-pyrimidinyl ethyl sulfide
CID 852305
2-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}sulfanyl)-4,6-dimethylpyrimidine
CID 1015202
2-[(2,4-dichlorobenzyl)sulfanyl]-N,N-dimethyl-6-[(methylsulfanyl)methyl]-4-pyrimidinamine
CID 1475539

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).