5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one

C13H12N4O — CID 3162135

IUPAC5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)
InChIKeyMRKXGDLFRQWMOW-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.86
Rot. Bonds3

About 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one

5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 3162135) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID3162135
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)
InChIKeyMRKXGDLFRQWMOW-UHFFFAOYSA-N
XLogP1.86
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one (CID 3162135) is 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3ccccn3)cc2[nH]1.
What is the InChIKey of 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MRKXGDLFRQWMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18).
What are the key properties of 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one?
5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 240.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3162135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).