6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

C23H16N8O2 — CID 22529153

IUPAC6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C23H16N8O2/c32-31(33)21-22(24-14-25-23(21)30-15-26-19-8-4-5-9-20(19)30)27-16-10-12-18(13-11-16)29-28-17-6-2-1-3-7-17/h1-15H,(H,24,25,27)/b29-28+
InChIKeyWBWDPCAFMFEVCW-ZQHSETAFSA-N
MW436.44 g/mol
LogP5.88
Rot. Bonds6

About 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (PubChem CID 22529153) has the molecular formula C23H16N8O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
PubChem CID22529153
Molecular FormulaC23H16N8O2
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Name6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1-n1cnc2ccccc21
InChIInChI=1S/C23H16N8O2/c32-31(33)21-22(24-14-25-23(21)30-15-26-19-8-4-5-9-20(19)30)27-16-10-12-18(13-11-16)29-28-17-6-2-1-3-7-17/h1-15H,(H,24,25,27)/b29-28+
InChIKeyWBWDPCAFMFEVCW-ZQHSETAFSA-N
XLogP5.88
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
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
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (CID 22529153) is 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1-n1cnc2ccccc21.
What is the InChIKey of 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The InChIKey is WBWDPCAFMFEVCW-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H16N8O2/c32-31(33)21-22(24-14-25-23(21)30-15-26-19-8-4-5-9-20(19)30)27-16-10-12-18(13-11-16)29-28-17-6-2-1-3-7-17/h1-15H,(H,24,25,27)/b29-28+.
What are the key properties of 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine has a molecular weight of 436.44 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 22529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).