1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine

C21H33Br3N6 — CID 159974733

IUPAC1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine
SMILESBrc1cncc(Br)c1.C.CN1CCN(c2cncc(Br)c2)CC1.CN1CCNCC1
InChIInChI=1S/C10H14BrN3.C5H3Br2N.C5H12N2.CH4/c1-13-2-4-14(5-3-13)10-6-9(11)7-12-8-10;6-4-1-5(7)3-8-2-4;1-7-4-2-6-3-5-7;/h6-8H,2-5H2,1H3;1-3H;6H,2-5H2,1H3;1H4
InChIKeyOEZSIUUODVUNSW-UHFFFAOYSA-N
MW609.25 g/mol
LogP4.36
Rot. Bonds1

About 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine

1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine (PubChem CID 159974733) has the molecular formula C21H33Br3N6 and a molecular weight of 609.25 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine
PubChem CID159974733
Molecular FormulaC21H33Br3N6
Molecular Weight609.25 g/mol
Exact Mass606.03
IUPAC Name1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine
SMILESBrc1cncc(Br)c1.C.CN1CCN(c2cncc(Br)c2)CC1.CN1CCNCC1
InChIInChI=1S/C10H14BrN3.C5H3Br2N.C5H12N2.CH4/c1-13-2-4-14(5-3-13)10-6-9(11)7-12-8-10;6-4-1-5(7)3-8-2-4;1-7-4-2-6-3-5-7;/h6-8H,2-5H2,1H3;1-3H;6H,2-5H2,1H3;1H4
InChIKeyOEZSIUUODVUNSW-UHFFFAOYSA-N
XLogP4.36
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(5-bromo-3-pyridinyl)-4-(2-methoxyphenyl)piperazine
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5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
CID 90489074

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine (CID 159974733) is 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine is Brc1cncc(Br)c1.C.CN1CCN(c2cncc(Br)c2)CC1.CN1CCNCC1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine?
The InChIKey is OEZSIUUODVUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3.C5H3Br2N.C5H12N2.CH4/c1-13-2-4-14(5-3-13)10-6-9(11)7-12-8-10;6-4-1-5(7)3-8-2-4;1-7-4-2-6-3-5-7;/h6-8H,2-5H2,1H3;1-3H;6H,2-5H2,1H3;1H4.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine?
1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine has a molecular weight of 609.25 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-4-methylpiperazine;3,5-dibromopyridine;methane;1-methylpiperazine is sourced from PubChem (CID 159974733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).