2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

C11H16N4O3 — CID 136958748

IUPAC2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c1-8(11(17)18)14-2-4-15(5-3-14)9-6-10(16)13-7-12-9/h6-8H,2-5H2,1H3,(H,17,18)(H,12,13,16)
InChIKeyNOLZWNZUBYOFDY-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.63
Rot. Bonds3

About 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958748) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958748
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c1-8(11(17)18)14-2-4-15(5-3-14)9-6-10(16)13-7-12-9/h6-8H,2-5H2,1H3,(H,17,18)(H,12,13,16)
InChIKeyNOLZWNZUBYOFDY-UHFFFAOYSA-N
XLogP-0.63
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958748) is 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is NOLZWNZUBYOFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(11(17)18)14-2-4-15(5-3-14)9-6-10(16)13-7-12-9/h6-8H,2-5H2,1H3,(H,17,18)(H,12,13,16).
What are the key properties of 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).