1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one

C17H24N4O — CID 171153216

IUPAC1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H24N4O/c1-2-4-16(22)21-12-7-15(13-21)14-5-10-20(11-6-14)17-18-8-3-9-19-17/h2-4,8-9,14-15H,5-7,10-13H2,1H3
InChIKeyJCIGIVYKMVAGEM-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.12
Rot. Bonds3

About 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one

1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 171153216) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID171153216
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H24N4O/c1-2-4-16(22)21-12-7-15(13-21)14-5-10-20(11-6-14)17-18-8-3-9-19-17/h2-4,8-9,14-15H,5-7,10-13H2,1H3
InChIKeyJCIGIVYKMVAGEM-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.12
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
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 56912476
2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 45173925
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate
CID 45227664
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
CID 78968098
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 111561597
(3R)-N-methyl-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95839521
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one (CID 171153216) is 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is JCIGIVYKMVAGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-4-16(22)21-12-7-15(13-21)14-5-10-20(11-6-14)17-18-8-3-9-19-17/h2-4,8-9,14-15H,5-7,10-13H2,1H3.
What are the key properties of 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one?
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 300.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 171153216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).