N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C18H16N8O2 — CID 129086145

IUPACN'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nccc(-n3cnc4ccccc43)n2)nc1
InChIInChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-21-18-20-8-7-17(24-18)25-12-23-14-3-1-2-4-15(14)25/h1-8,11-12H,9-10H2,(H,19,22)(H,20,21,24)
InChIKeyAKWUUCPURRGGBU-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.64
Rot. Bonds7

About N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 129086145) has the molecular formula C18H16N8O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID129086145
Molecular FormulaC18H16N8O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC NameN'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nccc(-n3cnc4ccccc43)n2)nc1
InChIInChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-21-18-20-8-7-17(24-18)25-12-23-14-3-1-2-4-15(14)25/h1-8,11-12H,9-10H2,(H,19,22)(H,20,21,24)
InChIKeyAKWUUCPURRGGBU-UHFFFAOYSA-N
XLogP2.64
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 91542721
4-(benzimidazol-1-yl)-N-ethylpyrimidin-2-amine
CID 80854162
4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
CID 70003536
4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
4-(benzimidazol-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine
CID 18375438
4-(benzimidazol-1-yl)-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 18375779
N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
CID 170909423
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
N'-[4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 67564146
4-(benzimidazol-1-yl)-N-[1-(5-nitrothiophen-2-yl)ethyl]pyrimidin-2-amine
CID 18375929
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704

Frequently Asked Questions

What is the IUPAC name of N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 129086145) is N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2nccc(-n3cnc4ccccc43)n2)nc1.
What is the InChIKey of N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is AKWUUCPURRGGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-21-18-20-8-7-17(24-18)25-12-23-14-3-1-2-4-15(14)25/h1-8,11-12H,9-10H2,(H,19,22)(H,20,21,24).
What are the key properties of N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 376.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 129086145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).