1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one

C12H15BrN4O — CID 78968098

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4O/c1-2-3-11(18)16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h2-3,8-9H,4-7H2,1H3
InChIKeyRVFLFBBMJHNPGE-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.46
Rot. Bonds2

About 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (PubChem CID 78968098) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
PubChem CID78968098
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H15BrN4O/c1-2-3-11(18)16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h2-3,8-9H,4-7H2,1H3
InChIKeyRVFLFBBMJHNPGE-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 103813525
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46464002
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115586809
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 60947880
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 81258199
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 63143756
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
2-(1-aminocyclobutyl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79844040

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (CID 78968098) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is RVFLFBBMJHNPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-2-3-11(18)16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 311.18 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 78968098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).