4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid

C18H12N6O4 — CID 22539102

IUPAC4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12N6O4/c25-18(26)11-5-7-12(8-6-11)22-16-15(24(27)28)17(20-9-19-16)23-10-21-13-3-1-2-4-14(13)23/h1-10H,(H,25,26)(H,19,20,22)
InChIKeyDRALWPHRJVCJAL-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.17
Rot. Bonds5

About 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22539102) has the molecular formula C18H12N6O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22539102
Molecular FormulaC18H12N6O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12N6O4/c25-18(26)11-5-7-12(8-6-11)22-16-15(24(27)28)17(20-9-19-16)23-10-21-13-3-1-2-4-14(13)23/h1-10H,(H,25,26)(H,19,20,22)
InChIKeyDRALWPHRJVCJAL-UHFFFAOYSA-N
XLogP3.17
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535069
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 22538897
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22539102) is 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(-n3cnc4ccccc43)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DRALWPHRJVCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4/c25-18(26)11-5-7-12(8-6-11)22-16-15(24(27)28)17(20-9-19-16)23-10-21-13-3-1-2-4-14(13)23/h1-10H,(H,25,26)(H,19,20,22).
What are the key properties of 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 376.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22539102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).