1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione

C16H19N5O2 — CID 3077834

IUPAC1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O2/c22-14-4-5-15(23)21(14)9-2-1-8-19-10-12-20(13-11-19)16-17-6-3-7-18-16/h3,6-7H,4-5,8-13H2
InChIKeyJYZDVMAKJSAKIG-UHFFFAOYSA-N
MW313.36 g/mol
LogP-0.25
Rot. Bonds3

About 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 3077834) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
PubChem CID3077834
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19N5O2/c22-14-4-5-15(23)21(14)9-2-1-8-19-10-12-20(13-11-19)16-17-6-3-7-18-16/h3,6-7H,4-5,8-13H2
InChIKeyJYZDVMAKJSAKIG-UHFFFAOYSA-N
XLogP-0.25
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (CID 3077834) is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC#CCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is JYZDVMAKJSAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-14-4-5-15(23)21(14)9-2-1-8-19-10-12-20(13-11-19)16-17-6-3-7-18-16/h3,6-7H,4-5,8-13H2.
What are the key properties of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 313.36 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3077834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).