(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone

C12H16BrN3O — CID 63910381

IUPAC(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone
SMILESCC1CNCC(C)N1C(=O)c1cncc(Br)c1
InChIInChI=1S/C12H16BrN3O/c1-8-4-14-5-9(2)16(8)12(17)10-3-11(13)7-15-6-10/h3,6-9,14H,4-5H2,1-2H3
InChIKeyKKJKSXRBZFQMPD-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.67
Rot. Bonds1

About (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone

(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone (PubChem CID 63910381) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone
PubChem CID63910381
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone
SMILESCC1CNCC(C)N1C(=O)c1cncc(Br)c1
InChIInChI=1S/C12H16BrN3O/c1-8-4-14-5-9(2)16(8)12(17)10-3-11(13)7-15-6-10/h3,6-9,14H,4-5H2,1-2H3
InChIKeyKKJKSXRBZFQMPD-UHFFFAOYSA-N
XLogP1.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone (CID 63910381) is (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone is CC1CNCC(C)N1C(=O)c1cncc(Br)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone?
The InChIKey is KKJKSXRBZFQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-4-14-5-9(2)16(8)12(17)10-3-11(13)7-15-6-10/h3,6-9,14H,4-5H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone?
(5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(2,6-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).