(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

C13H17BrClN3O — CID 55217552

IUPAC(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Br)cnc2Cl)CC1C
InChIInChI=1S/C13H17BrClN3O/c1-3-17-4-5-18(8-9(17)2)13(19)11-6-10(14)7-16-12(11)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOSXGQLJNLKEVBM-UHFFFAOYSA-N
MW346.66 g/mol
LogP2.66
Rot. Bonds2

About (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone

(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (PubChem CID 55217552) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
PubChem CID55217552
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(Br)cnc2Cl)CC1C
InChIInChI=1S/C13H17BrClN3O/c1-3-17-4-5-18(8-9(17)2)13(19)11-6-10(14)7-16-12(11)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOSXGQLJNLKEVBM-UHFFFAOYSA-N
XLogP2.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697918
(2,4-dibromophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 113345359
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62001197
(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085436
2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
CID 114036802
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(4-chloro-2-hydroxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621212
[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63604961
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720
(5-bromo-2-chloro-3-pyridinyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94334907

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone (CID 55217552) is (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(Br)cnc2Cl)CC1C.
What is the InChIKey of (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is OSXGQLJNLKEVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O/c1-3-17-4-5-18(8-9(17)2)13(19)11-6-10(14)7-16-12(11)15/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone?
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 346.66 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55217552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).