3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

C13H11BrN4S — CID 4163768

IUPAC3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCc1ccnc(SCc2nc3ccccn3c2Br)n1
InChIInChI=1S/C13H11BrN4S/c1-9-5-6-15-13(16-9)19-8-10-12(14)18-7-3-2-4-11(18)17-10/h2-7H,8H2,1H3
InChIKeyOTGTUWXBIFPENR-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.49
Rot. Bonds3

About 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine

3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (PubChem CID 4163768) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
PubChem CID4163768
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
SMILESCc1ccnc(SCc2nc3ccccn3c2Br)n1
InChIInChI=1S/C13H11BrN4S/c1-9-5-6-15-13(16-9)19-8-10-12(14)18-7-3-2-4-11(18)17-10/h2-7H,8H2,1H3
InChIKeyOTGTUWXBIFPENR-UHFFFAOYSA-N
XLogP3.49
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine (CID 4163768) is 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is Cc1ccnc(SCc2nc3ccccn3c2Br)n1.
What is the InChIKey of 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
The InChIKey is OTGTUWXBIFPENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c1-9-5-6-15-13(16-9)19-8-10-12(14)18-7-3-2-4-11(18)17-10/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine?
3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine has a molecular weight of 335.23 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 4163768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).