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

C18H16N8O2 — CID 129086117

IUPACN'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccnc(-n3cnc4ccccc43)n2)nc1
InChIInChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-20-17-7-8-21-18(24-17)25-12-23-14-3-1-2-4-15(14)25/h1-8,11-12H,9-10H2,(H,19,22)(H,20,21,24)
InChIKeyDOMHDMCQLCJPQI-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.64
Rot. Bonds7

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

N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 129086117) has the molecular formula C18H16N8O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID129086117
Molecular FormulaC18H16N8O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC NameN'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ccnc(-n3cnc4ccccc43)n2)nc1
InChIInChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-20-17-7-8-21-18(24-17)25-12-23-14-3-1-2-4-15(14)25/h1-8,11-12H,9-10H2,(H,19,22)(H,20,21,24)
InChIKeyDOMHDMCQLCJPQI-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 129086117) is N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ccnc(-n3cnc4ccccc43)n2)nc1.
What is the InChIKey of N'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is DOMHDMCQLCJPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O2/c27-26(28)13-5-6-16(22-11-13)19-9-10-20-17-7-8-21-18(24-17)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'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[2-(benzimidazol-1-yl)pyrimidin-4-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'-[2-(benzimidazol-1-yl)pyrimidin-4-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 129086117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).