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

C12H16N4O4 — CID 136958966

IUPAC2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
SMILESCCc1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H16N4O4/c1-2-8-14-9(6-10(17)15-8)16-4-3-13-12(20)7(16)5-11(18)19/h6-7H,2-5H2,1H3,(H,13,20)(H,18,19)(H,14,15,17)
InChIKeyUINCCSXMLOBUOC-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.89
Rot. Bonds4

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

2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 136958966) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID136958966
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
SMILESCCc1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H16N4O4/c1-2-8-14-9(6-10(17)15-8)16-4-3-13-12(20)7(16)5-11(18)19/h6-7H,2-5H2,1H3,(H,13,20)(H,18,19)(H,14,15,17)
InChIKeyUINCCSXMLOBUOC-UHFFFAOYSA-N
XLogP-0.89
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid (CID 136958966) is 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid is CCc1nc(N2CCNC(=O)C2CC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is UINCCSXMLOBUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-2-8-14-9(6-10(17)15-8)16-4-3-13-12(20)7(16)5-11(18)19/h6-7H,2-5H2,1H3,(H,13,20)(H,18,19)(H,14,15,17).
What are the key properties of 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 136958966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).