4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione

C12H14BrN3O2 — CID 114870471

IUPAC4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCc1cc(N2CC(=O)NC(=O)C2(C)C)ncc1Br
InChIInChI=1S/C12H14BrN3O2/c1-7-4-9(14-5-8(7)13)16-6-10(17)15-11(18)12(16,2)3/h4-5H,6H2,1-3H3,(H,15,17,18)
InChIKeyNLUVOFXHJGRVSH-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.39
Rot. Bonds1

About 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione

4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 114870471) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID114870471
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCc1cc(N2CC(=O)NC(=O)C2(C)C)ncc1Br
InChIInChI=1S/C12H14BrN3O2/c1-7-4-9(14-5-8(7)13)16-6-10(17)15-11(18)12(16,2)3/h4-5H,6H2,1-3H3,(H,15,17,18)
InChIKeyNLUVOFXHJGRVSH-UHFFFAOYSA-N
XLogP1.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione with MolForge

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Related Compounds

4-(5-bromo-4-methyl-2-pyridinyl)-1,3,3-trimethylpiperazin-2-one
CID 114870491
4-(6-fluoropyrimidin-4-yl)-3,3-dimethylpiperazine-2,6-dione
CID 115417140
4-(5-bromo-3-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104531832
4-(3-bromo-4-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 104778520
4-(3-amino-5-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 66278904
3,3-dimethyl-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazine-2,6-dione
CID 80851385
4-(2-hydrazinyl-6-methylpyrimidin-4-yl)-3,3-dimethylpiperazine-2,6-dione
CID 80921870
4-(5-amino-3-chloro-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione
CID 114046259
5-bromo-2-(1,5-dihydro-1,2,4-triazol-4-yl)-4-methylpyridine
CID 175065675
4-[4-(aminomethyl)-3-bromophenyl]-3,3-dimethylpiperazine-2,6-dione
CID 107274972
4-(6-amino-5-methylpyrimidin-4-yl)-3,3-dimethylpiperazine-2,6-dione
CID 80851060
4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
CID 107410591

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione (CID 114870471) is 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione is Cc1cc(N2CC(=O)NC(=O)C2(C)C)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is NLUVOFXHJGRVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7-4-9(14-5-8(7)13)16-6-10(17)15-11(18)12(16,2)3/h4-5H,6H2,1-3H3,(H,15,17,18).
What are the key properties of 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione?
4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 312.17 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methyl-2-pyridinyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 114870471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).