(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C12H16BrN3O2 — CID 103754389

IUPAC(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H16BrN3O2/c13-11-9-10(1-2-14-11)12(18)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2
InChIKeyQVOCZIVVCFWXKO-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.59
Rot. Bonds3

About (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 103754389) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID103754389
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H16BrN3O2/c13-11-9-10(1-2-14-11)12(18)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2
InChIKeyQVOCZIVVCFWXKO-UHFFFAOYSA-N
XLogP0.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
(2-bromo-4-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103755134
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
8-azaspiro[4.5]decan-8-yl-(2-bromo-4-pyridinyl)methanone
CID 103755510

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 103754389) is (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1ccnc(Br)c1)N1CCN(CCO)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is QVOCZIVVCFWXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-11-9-10(1-2-14-11)12(18)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2.
What are the key properties of (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 314.18 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 103754389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).