2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one

C12H17BrN4O — CID 60945383

IUPAC2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-9(14)12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8-9H,4-7,14H2,1H3
InChIKeyQZFPQDMOGKLAJJ-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.84
Rot. Bonds2

About 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one

2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 60945383) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID60945383
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-9(14)12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8-9H,4-7,14H2,1H3
InChIKeyQZFPQDMOGKLAJJ-UHFFFAOYSA-N
XLogP0.84
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618816
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55656681
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-sulfonamide
CID 60547640
(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 119946518
[(1S,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510950
[(1R,2R)-2-aminocyclopentyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 124510949
(3-aminocyclopentyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 66009179

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one (CID 60945383) is 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one is CC(N)C(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is QZFPQDMOGKLAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-9(14)12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one?
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 313.20 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60945383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).