3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

C13H20N4O3 — CID 136958461

IUPAC3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCCc1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-2-10-14-11(9-12(18)15-10)17-7-5-16(6-8-17)4-3-13(19)20/h9H,2-8H2,1H3,(H,19,20)(H,14,15,18)
InChIKeyWBZVEVMSVJDVKZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.07
Rot. Bonds5

About 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid

3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958461) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958461
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCCc1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-2-10-14-11(9-12(18)15-10)17-7-5-16(6-8-17)4-3-13(19)20/h9H,2-8H2,1H3,(H,19,20)(H,14,15,18)
InChIKeyWBZVEVMSVJDVKZ-UHFFFAOYSA-N
XLogP-0.07
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958461) is 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is CCc1nc(N2CCN(CCC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is WBZVEVMSVJDVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-10-14-11(9-12(18)15-10)17-7-5-16(6-8-17)4-3-13(19)20/h9H,2-8H2,1H3,(H,19,20)(H,14,15,18).
What are the key properties of 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).