4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

C12H16N4O3 — CID 2815239

IUPAC4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h1,4-5H,2-3,6-9H2,(H,18,19)
InChIKeyGOLFKHJNLTVYSL-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.01
Rot. Bonds4

About 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid

4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 2815239) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
PubChem CID2815239
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h1,4-5H,2-3,6-9H2,(H,18,19)
InChIKeyGOLFKHJNLTVYSL-UHFFFAOYSA-N
XLogP-0.01
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid (CID 2815239) is 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is O=C(O)CCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is GOLFKHJNLTVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h1,4-5H,2-3,6-9H2,(H,18,19).
What are the key properties of 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid?
4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 264.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 2815239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).