2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride

C19H15ClF3N5S2 — CID 88655393

IUPAC2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
SMILESCc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CSSc1ncccn1.[Cl-]
InChIInChI=1S/C19H15F3N5S2.ClH/c1-12-4-2-9-27(16(12)11-28-29-18-23-7-3-8-24-18)17-25-14-6-5-13(19(20,21)22)10-15(14)26-17;/h2-10H,11H2,1H3,(H,25,26);1H/q+1;/p-1
InChIKeyXGVIVBQBONJTSG-UHFFFAOYSA-M
MW469.95 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride

2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride (PubChem CID 88655393) has the molecular formula C19H15ClF3N5S2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride.

Molecular Properties

Compound Name2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
PubChem CID88655393
Molecular FormulaC19H15ClF3N5S2
Molecular Weight469.95 g/mol
Exact Mass469.04
IUPAC Name2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
SMILESCc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CSSc1ncccn1.[Cl-]
InChIInChI=1S/C19H15F3N5S2.ClH/c1-12-4-2-9-27(16(12)11-28-29-18-23-7-3-8-24-18)17-25-14-6-5-13(19(20,21)22)10-15(14)26-17;/h2-10H,11H2,1H3,(H,25,26);1H/q+1;/p-1
InChIKeyXGVIVBQBONJTSG-UHFFFAOYSA-M
XLogP1.90
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 21296053
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 57123455
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
CID 23036542
3-[3,5-dimethyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]propane-1,2-dithiol chloride
CID 88655857
2-(3,4-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455549
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
2-(5-methylthiophen-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455824
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-amine
CID 81455369
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-[4-methoxy-2-[[[4-methoxy-3-methyl-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]methyl]-3-methylpyridin-1-ium-1-yl]-6-pyrrol-1-yl-1H-benzimidazole
CID 171394648

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The IUPAC name of 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride (CID 88655393) is 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride.
What is the SMILES notation for 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The canonical SMILES for 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride is Cc1ccc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CSSc1ncccn1.[Cl-].
What is the InChIKey of 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The InChIKey is XGVIVBQBONJTSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N5S2.ClH/c1-12-4-2-9-27(16(12)11-28-29-18-23-7-3-8-24-18)17-25-14-6-5-13(19(20,21)22)10-15(14)26-17;/h2-10H,11H2,1H3,(H,25,26);1H/q+1;/p-1.
What are the key properties of 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride has a molecular weight of 469.95 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride is sourced from PubChem (CID 88655393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).