5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine

C15H18BrN5OS — CID 163355027

IUPAC5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine
SMILESCSc1ncc(Br)c(N2CCCC(COc3cnccn3)C2)n1
InChIInChI=1S/C15H18BrN5OS/c1-23-15-19-7-12(16)14(20-15)21-6-2-3-11(9-21)10-22-13-8-17-4-5-18-13/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyMXYPTSMUJVFBLN-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.05
Rot. Bonds5

About 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine

5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine (PubChem CID 163355027) has the molecular formula C15H18BrN5OS and a molecular weight of 396.31 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine
PubChem CID163355027
Molecular FormulaC15H18BrN5OS
Molecular Weight396.31 g/mol
Exact Mass395.04
IUPAC Name5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine
SMILESCSc1ncc(Br)c(N2CCCC(COc3cnccn3)C2)n1
InChIInChI=1S/C15H18BrN5OS/c1-23-15-19-7-12(16)14(20-15)21-6-2-3-11(9-21)10-22-13-8-17-4-5-18-13/h4-5,7-8,11H,2-3,6,9-10H2,1H3
InChIKeyMXYPTSMUJVFBLN-UHFFFAOYSA-N
XLogP3.05
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine (CID 163355027) is 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine is CSc1ncc(Br)c(N2CCCC(COc3cnccn3)C2)n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine?
The InChIKey is MXYPTSMUJVFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5OS/c1-23-15-19-7-12(16)14(20-15)21-6-2-3-11(9-21)10-22-13-8-17-4-5-18-13/h4-5,7-8,11H,2-3,6,9-10H2,1H3.
What are the key properties of 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine?
5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine has a molecular weight of 396.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-4-[3-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 163355027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).