3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

C11H16N4O3 — CID 136958457

IUPAC3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c16-10-7-9(12-8-13-10)15-5-3-14(4-6-15)2-1-11(17)18/h7-8H,1-6H2,(H,17,18)(H,12,13,16)
InChIKeyPKPVBGCEHWUOHX-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.63
Rot. Bonds4

About 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958457) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958457
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H16N4O3/c16-10-7-9(12-8-13-10)15-5-3-14(4-6-15)2-1-11(17)18/h7-8H,1-6H2,(H,17,18)(H,12,13,16)
InChIKeyPKPVBGCEHWUOHX-UHFFFAOYSA-N
XLogP-0.63
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958457) is 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is PKPVBGCEHWUOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10-7-9(12-8-13-10)15-5-3-14(4-6-15)2-1-11(17)18/h7-8H,1-6H2,(H,17,18)(H,12,13,16).
What are the key properties of 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[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, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).