4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine

C13H13ClN2S — CID 63731221

IUPAC4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
SMILESCc1nc(Cl)c(C)c(SCc2ccccc2)n1
InChIInChI=1S/C13H13ClN2S/c1-9-12(14)15-10(2)16-13(9)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyVLPURNLESPSZFY-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.04
Rot. Bonds3

About 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine

4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine (PubChem CID 63731221) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
PubChem CID63731221
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
SMILESCc1nc(Cl)c(C)c(SCc2ccccc2)n1
InChIInChI=1S/C13H13ClN2S/c1-9-12(14)15-10(2)16-13(9)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyVLPURNLESPSZFY-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine?
The IUPAC name of 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine (CID 63731221) is 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine?
The canonical SMILES for 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine is Cc1nc(Cl)c(C)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine?
The InChIKey is VLPURNLESPSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-9-12(14)15-10(2)16-13(9)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine?
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine has a molecular weight of 264.78 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine is sourced from PubChem (CID 63731221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).