2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

C20H17F3N5OS2+ — CID 21296053

IUPAC2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSSc2ncccn2)c1C
InChIInChI=1S/C20H17F3N5OS2/c1-12-16(11-30-31-19-24-7-3-8-25-19)28(9-6-17(12)29-2)18-26-14-5-4-13(20(21,22)23)10-15(14)27-18/h3-10H,11H2,1-2H3,(H,26,27)/q+1
InChIKeyBHLNDNQQRJAQTR-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.91
Rot. Bonds6

About 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 21296053) has the molecular formula C20H17F3N5OS2+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID21296053
Molecular FormulaC20H17F3N5OS2+
Molecular Weight464.52 g/mol
Exact Mass464.08
IUPAC Name2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSSc2ncccn2)c1C
InChIInChI=1S/C20H17F3N5OS2/c1-12-16(11-30-31-19-24-7-3-8-25-19)28(9-6-17(12)29-2)18-26-14-5-4-13(20(21,22)23)10-15(14)27-18/h3-10H,11H2,1-2H3,(H,26,27)/q+1
InChIKeyBHLNDNQQRJAQTR-UHFFFAOYSA-N
XLogP4.91
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
CID 88655393
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
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
2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride
CID 21295890
5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
CID 23036541
2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 88672363
2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
CID 21295996
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 57123455
2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295967
2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
CID 23036542
2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295917
2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21296016

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 21296053) is 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is COc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSSc2ncccn2)c1C.
What is the InChIKey of 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is BHLNDNQQRJAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N5OS2/c1-12-16(11-30-31-19-24-7-3-8-25-19)28(9-6-17(12)29-2)18-26-14-5-4-13(20(21,22)23)10-15(14)27-18/h3-10H,11H2,1-2H3,(H,26,27)/q+1.
What are the key properties of 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 464.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 21296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).