1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione

C12H14BrN3O2 — CID 104812805

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C12H14BrN3O2/c1-2-10-12(18)16(7-11(17)15-10)6-8-3-9(13)5-14-4-8/h3-5,10H,2,6-7H2,1H3,(H,15,17)
InChIKeyVXSLDLGXCWQXPZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.08
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione

1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione (PubChem CID 104812805) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione
PubChem CID104812805
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione
SMILESCCC1NC(=O)CN(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C12H14BrN3O2/c1-2-10-12(18)16(7-11(17)15-10)6-8-3-9(13)5-14-4-8/h3-5,10H,2,6-7H2,1H3,(H,15,17)
InChIKeyVXSLDLGXCWQXPZ-UHFFFAOYSA-N
XLogP1.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione (CID 104812805) is 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione is CCC1NC(=O)CN(Cc2cncc(Br)c2)C1=O.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione?
The InChIKey is VXSLDLGXCWQXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-2-10-12(18)16(7-11(17)15-10)6-8-3-9(13)5-14-4-8/h3-5,10H,2,6-7H2,1H3,(H,15,17).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione?
1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione has a molecular weight of 312.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione is sourced from PubChem (CID 104812805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).