2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole

C13H11ClN4S — CID 67970615

IUPAC2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole
SMILESCSc1ncc(Cl)c(-c2nc3ccccc3n2C)n1
InChIInChI=1S/C13H11ClN4S/c1-18-10-6-4-3-5-9(10)16-12(18)11-8(14)7-15-13(17-11)19-2/h3-7H,1-2H3
InChIKeyVUSWYMXEUTXAIO-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.41
Rot. Bonds2

About 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole

2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole (PubChem CID 67970615) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole
PubChem CID67970615
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole
SMILESCSc1ncc(Cl)c(-c2nc3ccccc3n2C)n1
InChIInChI=1S/C13H11ClN4S/c1-18-10-6-4-3-5-9(10)16-12(18)11-8(14)7-15-13(17-11)19-2/h3-7H,1-2H3
InChIKeyVUSWYMXEUTXAIO-UHFFFAOYSA-N
XLogP3.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole?
The IUPAC name of 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole (CID 67970615) is 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole.
What is the SMILES notation for 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole?
The canonical SMILES for 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole is CSc1ncc(Cl)c(-c2nc3ccccc3n2C)n1.
What is the InChIKey of 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole?
The InChIKey is VUSWYMXEUTXAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-18-10-6-4-3-5-9(10)16-12(18)11-8(14)7-15-13(17-11)19-2/h3-7H,1-2H3.
What are the key properties of 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole?
2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole has a molecular weight of 290.78 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-1-methylbenzimidazole is sourced from PubChem (CID 67970615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).