1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one

C12H16N4O — CID 164675556

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O/c1-2-4-11(17)15-7-9-16(10-8-15)12-13-5-3-6-14-12/h2-3,5-6H,1,4,7-10H2
InChIKeyGPZUTLVTGOAIQP-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.70
Rot. Bonds3

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one

1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one (PubChem CID 164675556) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one
PubChem CID164675556
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O/c1-2-4-11(17)15-7-9-16(10-8-15)12-13-5-3-6-14-12/h2-3,5-6H,1,4,7-10H2
InChIKeyGPZUTLVTGOAIQP-UHFFFAOYSA-N
XLogP0.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one (CID 164675556) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one is C=CCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one?
The InChIKey is GPZUTLVTGOAIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-4-11(17)15-7-9-16(10-8-15)12-13-5-3-6-14-12/h2-3,5-6H,1,4,7-10H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one?
1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one has a molecular weight of 232.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)but-3-en-1-one is sourced from PubChem (CID 164675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).