3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one

C12H11Br2N3O — CID 113413599

IUPAC3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one
SMILESCNc1ccc(Cn2cc(Br)cc(Br)c2=O)cn1
InChIInChI=1S/C12H11Br2N3O/c1-15-11-3-2-8(5-16-11)6-17-7-9(13)4-10(14)12(17)18/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyMSYGCOBNZPPKED-UHFFFAOYSA-N
MW373.05 g/mol
LogP2.86
Rot. Bonds3

About 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one

3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one (PubChem CID 113413599) has the molecular formula C12H11Br2N3O and a molecular weight of 373.05 g/mol. Its IUPAC name is 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one
PubChem CID113413599
Molecular FormulaC12H11Br2N3O
Molecular Weight373.05 g/mol
Exact Mass370.93
IUPAC Name3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one
SMILESCNc1ccc(Cn2cc(Br)cc(Br)c2=O)cn1
InChIInChI=1S/C12H11Br2N3O/c1-15-11-3-2-8(5-16-11)6-17-7-9(13)4-10(14)12(17)18/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyMSYGCOBNZPPKED-UHFFFAOYSA-N
XLogP2.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one?
The IUPAC name of 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one (CID 113413599) is 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one.
What is the SMILES notation for 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one?
The canonical SMILES for 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one is CNc1ccc(Cn2cc(Br)cc(Br)c2=O)cn1.
What is the InChIKey of 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one?
The InChIKey is MSYGCOBNZPPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O/c1-15-11-3-2-8(5-16-11)6-17-7-9(13)4-10(14)12(17)18/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one?
3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one has a molecular weight of 373.05 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-[[6-(methylamino)-3-pyridinyl]methyl]pyridin-2-one is sourced from PubChem (CID 113413599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).