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

C13H13FN2S — CID 823852

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyDASDVRDZNFGSHS-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.52
Rot. Bonds3

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

2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 823852) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID823852
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyDASDVRDZNFGSHS-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine (CID 823852) is 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is DASDVRDZNFGSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine?
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 248.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 823852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).