5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine

C17H21Br3N4 — CID 158558565

IUPAC5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
SMILESBrCc1ccc(Br)cn1.CN1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3.C6H5Br2N/c1-14-4-6-15(7-5-14)9-11-3-2-10(12)8-13-11;7-3-6-2-1-5(8)4-9-6/h2-3,8H,4-7,9H2,1H3;1-2,4H,3H2
InChIKeyHQPGBTMUVJDOEX-UHFFFAOYSA-N
MW521.10 g/mol
LogP4.33
Rot. Bonds3

About 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine

5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine (PubChem CID 158558565) has the molecular formula C17H21Br3N4 and a molecular weight of 521.10 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
PubChem CID158558565
Molecular FormulaC17H21Br3N4
Molecular Weight521.10 g/mol
Exact Mass517.93
IUPAC Name5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
SMILESBrCc1ccc(Br)cn1.CN1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3.C6H5Br2N/c1-14-4-6-15(7-5-14)9-11-3-2-10(12)8-13-11;7-3-6-2-1-5(8)4-9-6/h2-3,8H,4-7,9H2,1H3;1-2,4H,3H2
InChIKeyHQPGBTMUVJDOEX-UHFFFAOYSA-N
XLogP4.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
1-methyl-4-[(5-methyl-2-pyridinyl)methyl]piperazine
CID 20791675
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
CID 153361606
CID 153361606
1-[(5-ethyl-2-pyridinyl)methyl]-4-methylpiperazine
CID 118638744
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
CID 115741251
[1-[(5-bromo-2-pyridinyl)methyl]piperidin-4-yl]methanol
CID 115622436
5-bromo-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]pyridine
CID 115666089
2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile
CID 104797249
(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95338125

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine?
The IUPAC name of 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine (CID 158558565) is 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine?
The canonical SMILES for 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine is BrCc1ccc(Br)cn1.CN1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine?
The InChIKey is HQPGBTMUVJDOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3.C6H5Br2N/c1-14-4-6-15(7-5-14)9-11-3-2-10(12)8-13-11;7-3-6-2-1-5(8)4-9-6/h2-3,8H,4-7,9H2,1H3;1-2,4H,3H2.
What are the key properties of 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine?
5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine has a molecular weight of 521.10 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 158558565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).