4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one

C13H18BrN3O — CID 114870491

IUPAC4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2(C)C)ncc1Br
InChIInChI=1S/C13H18BrN3O/c1-9-7-11(15-8-10(9)14)17-6-5-16(4)12(18)13(17,2)3/h7-8H,5-6H2,1-4H3
InChIKeyCAKFXEOLIQGOKD-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.21
Rot. Bonds1

About 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one

4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 114870491) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID114870491
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2(C)C)ncc1Br
InChIInChI=1S/C13H18BrN3O/c1-9-7-11(15-8-10(9)14)17-6-5-16(4)12(18)13(17,2)3/h7-8H,5-6H2,1-4H3
InChIKeyCAKFXEOLIQGOKD-UHFFFAOYSA-N
XLogP2.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one 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 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one (CID 114870491) is 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one is Cc1cc(N2CCN(C)C(=O)C2(C)C)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is CAKFXEOLIQGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9-7-11(15-8-10(9)14)17-6-5-16(4)12(18)13(17,2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one?
4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 312.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 114870491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).