1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone

C15H18BrN3O — CID 136560284

IUPAC1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone
SMILESO=C(C=C1CCC1)N1CCCC(c2ncc(Br)cn2)C1
InChIInChI=1S/C15H18BrN3O/c16-13-8-17-15(18-9-13)12-5-2-6-19(10-12)14(20)7-11-3-1-4-11/h7-9,12H,1-6,10H2
InChIKeyXUSIRMSUBCUOFS-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.06
Rot. Bonds2

About 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone

1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone (PubChem CID 136560284) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone.

Molecular Properties

Compound Name1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone
PubChem CID136560284
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone
SMILESO=C(C=C1CCC1)N1CCCC(c2ncc(Br)cn2)C1
InChIInChI=1S/C15H18BrN3O/c16-13-8-17-15(18-9-13)12-5-2-6-19(10-12)14(20)7-11-3-1-4-11/h7-9,12H,1-6,10H2
InChIKeyXUSIRMSUBCUOFS-UHFFFAOYSA-N
XLogP3.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166412392
2-cyclobutylidene-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 130736284
[1-(5-bromopyrimidin-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602420
N-[2-[4-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166415982
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 124915408
2-cyclopentyl-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 92567837
1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549077
1-[(3S)-3-[6-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 124800505
2-cyclopentyl-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110241151
1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 92586468
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 103813525
2-(5-bromopyrimidin-2-yl)morpholine-4-carboxylic acid
CID 118484405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone?
The IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone (CID 136560284) is 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone.
What is the SMILES notation for 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone?
The canonical SMILES for 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone is O=C(C=C1CCC1)N1CCCC(c2ncc(Br)cn2)C1.
What is the InChIKey of 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone?
The InChIKey is XUSIRMSUBCUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-13-8-17-15(18-9-13)12-5-2-6-19(10-12)14(20)7-11-3-1-4-11/h7-9,12H,1-6,10H2.
What are the key properties of 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone?
1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone has a molecular weight of 336.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromopyrimidin-2-yl)piperidin-1-yl]-2-cyclobutylideneethanone is sourced from PubChem (CID 136560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).