N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide

C18H13N7O3 — CID 22535069

IUPACN'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H13N7O3/c26-18(12-6-2-1-3-7-12)23-22-16-15(25(27)28)17(20-10-19-16)24-11-21-13-8-4-5-9-14(13)24/h1-11H,(H,23,26)(H,19,20,22)
InChIKeyDTNKGADSBHZLBS-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.48
Rot. Bonds5

About N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535069) has the molecular formula C18H13N7O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535069
Molecular FormulaC18H13N7O3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC NameN'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H13N7O3/c26-18(12-6-2-1-3-7-12)23-22-16-15(25(27)28)17(20-10-19-16)24-11-21-13-8-4-5-9-14(13)24/h1-11H,(H,23,26)(H,19,20,22)
InChIKeyDTNKGADSBHZLBS-UHFFFAOYSA-N
XLogP2.48
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.48
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

4-[[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539102
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536892
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
6-(benzimidazol-1-yl)-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 22538897
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
6-(benzimidazol-1-yl)-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486656
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzimidazole
CID 22534110
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535069) is N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is DTNKGADSBHZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O3/c26-18(12-6-2-1-3-7-12)23-22-16-15(25(27)28)17(20-10-19-16)24-11-21-13-8-4-5-9-14(13)24/h1-11H,(H,23,26)(H,19,20,22).
What are the key properties of N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 375.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(benzimidazol-1-yl)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).