1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole

C17H11N5O2S — CID 22534110

IUPAC1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C17H11N5O2S/c23-22(24)15-16(21-11-20-13-8-4-5-9-14(13)21)18-10-19-17(15)25-12-6-2-1-3-7-12/h1-11H
InChIKeyCRCMLSAEIUAQFS-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.87
Rot. Bonds4

About 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole

1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole (PubChem CID 22534110) has the molecular formula C17H11N5O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Name1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
PubChem CID22534110
Molecular FormulaC17H11N5O2S
Molecular Weight349.38 g/mol
Exact Mass349.06
IUPAC Name1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C17H11N5O2S/c23-22(24)15-16(21-11-20-13-8-4-5-9-14(13)21)18-10-19-17(15)25-12-6-2-1-3-7-12/h1-11H
InChIKeyCRCMLSAEIUAQFS-UHFFFAOYSA-N
XLogP3.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 22538897
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
6-(benzimidazol-1-yl)-N-benzyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22538332
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole?
The IUPAC name of 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole (CID 22534110) is 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole.
What is the SMILES notation for 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole?
The canonical SMILES for 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole is O=[N+]([O-])c1c(Sc2ccccc2)ncnc1-n1cnc2ccccc21.
What is the InChIKey of 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole?
The InChIKey is CRCMLSAEIUAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2S/c23-22(24)15-16(21-11-20-13-8-4-5-9-14(13)21)18-10-19-17(15)25-12-6-2-1-3-7-12/h1-11H.
What are the key properties of 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole?
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole has a molecular weight of 349.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 22534110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).