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

C13H20N4O3 — CID 136958753

IUPAC2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCCc1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-3-10-14-11(8-12(18)15-10)17-6-4-16(5-7-17)9(2)13(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)(H,14,15,18)
InChIKeyBHOOEFLLXMLHBK-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.07
Rot. Bonds4

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

2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958753) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958753
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCCc1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3/c1-3-10-14-11(8-12(18)15-10)17-6-4-16(5-7-17)9(2)13(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)(H,14,15,18)
InChIKeyBHOOEFLLXMLHBK-UHFFFAOYSA-N
XLogP-0.07
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958750
2-ethyl-4-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136989887
4-[4-(1-aminopentan-2-yl)piperazin-1-yl]-2-ethyl-1H-pyrimidin-6-one
CID 136972852
2-ethyl-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008951
2-ethyl-4-[4-(methylamino)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136958171
2-ethyl-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009116
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 136959263
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-ethyl-1H-pyrimidin-6-one
CID 136979055
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
CID 136989647
2-ethyl-4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749164
2-ethyl-4-[4-(methylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977975
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
CID 136978431

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958753) is 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is CCc1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is BHOOEFLLXMLHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-10-14-11(8-12(18)15-10)17-6-4-16(5-7-17)9(2)13(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)(H,14,15,18).
What are the key properties of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
2-[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, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).