6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

C18H14N6O2 — CID 59727052

IUPAC6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-n2cnc3ccccc32)nc1NCc1cccnc1
InChIInChI=1S/C18H14N6O2/c25-24(26)16-7-8-17(23-12-21-14-5-1-2-6-15(14)23)22-18(16)20-11-13-4-3-9-19-10-13/h1-10,12H,11H2,(H,20,22)
InChIKeyMCSWTNAPYNMLNI-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.34
Rot. Bonds5

About 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine

6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 59727052) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID59727052
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-n2cnc3ccccc32)nc1NCc1cccnc1
InChIInChI=1S/C18H14N6O2/c25-24(26)16-7-8-17(23-12-21-14-5-1-2-6-15(14)23)22-18(16)20-11-13-4-3-9-19-10-13/h1-10,12H,11H2,(H,20,22)
InChIKeyMCSWTNAPYNMLNI-UHFFFAOYSA-N
XLogP3.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine (CID 59727052) is 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine is O=[N+]([O-])c1ccc(-n2cnc3ccccc32)nc1NCc1cccnc1.
What is the InChIKey of 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is MCSWTNAPYNMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-24(26)16-7-8-17(23-12-21-14-5-1-2-6-15(14)23)22-18(16)20-11-13-4-3-9-19-10-13/h1-10,12H,11H2,(H,20,22).
What are the key properties of 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine?
6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 346.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 59727052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).