3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine

C12H18BrN3 — CID 102961228

IUPAC3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(N2CCC(C)C(Br)C2)n1
InChIInChI=1S/C12H18BrN3/c1-8-4-5-16(7-11(8)13)12-10(3)14-6-9(2)15-12/h6,8,11H,4-5,7H2,1-3H3
InChIKeyKKRSKFYIILQCSM-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.70
Rot. Bonds1

About 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine

3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine (PubChem CID 102961228) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine
PubChem CID102961228
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(N2CCC(C)C(Br)C2)n1
InChIInChI=1S/C12H18BrN3/c1-8-4-5-16(7-11(8)13)12-10(3)14-6-9(2)15-12/h6,8,11H,4-5,7H2,1-3H3
InChIKeyKKRSKFYIILQCSM-UHFFFAOYSA-N
XLogP2.70
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine?
The IUPAC name of 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine (CID 102961228) is 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine.
What is the SMILES notation for 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine?
The canonical SMILES for 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine is Cc1cnc(C)c(N2CCC(C)C(Br)C2)n1.
What is the InChIKey of 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine?
The InChIKey is KKRSKFYIILQCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-8-4-5-16(7-11(8)13)12-10(3)14-6-9(2)15-12/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine?
3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine has a molecular weight of 284.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine is sourced from PubChem (CID 102961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).