5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one

C14H13BrN4O — CID 115148277

IUPAC5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1nc(NCc2ccc3[nH]c(=O)[nH]c3c2)ccc1Br
InChIInChI=1S/C14H13BrN4O/c1-8-10(15)3-5-13(17-8)16-7-9-2-4-11-12(6-9)19-14(20)18-11/h2-6H,7H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZXQUSFDAWGTWLQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.93
Rot. Bonds3

About 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one

5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115148277) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115148277
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1nc(NCc2ccc3[nH]c(=O)[nH]c3c2)ccc1Br
InChIInChI=1S/C14H13BrN4O/c1-8-10(15)3-5-13(17-8)16-7-9-2-4-11-12(6-9)19-14(20)18-11/h2-6H,7H2,1H3,(H,16,17)(H2,18,19,20)
InChIKeyZXQUSFDAWGTWLQ-UHFFFAOYSA-N
XLogP2.93
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one (CID 115148277) is 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one is Cc1nc(NCc2ccc3[nH]c(=O)[nH]c3c2)ccc1Br.
What is the InChIKey of 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZXQUSFDAWGTWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-8-10(15)3-5-13(17-8)16-7-9-2-4-11-12(6-9)19-14(20)18-11/h2-6H,7H2,1H3,(H,16,17)(H2,18,19,20).
What are the key properties of 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one?
5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 333.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115148277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).