4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid

C12H13N3O5 — CID 79209203

IUPAC4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H13N3O5/c16-9(4-8-5-10(17)15-12(20)14-8)13-7-2-1-6(3-7)11(18)19/h1-2,5-7H,3-4H2,(H,13,16)(H,18,19)(H2,14,15,17,20)
InChIKeyOWGFAQDBODQESH-UHFFFAOYSA-N
MW279.25 g/mol
LogP-1.25
Rot. Bonds4

About 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79209203) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79209203
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C12H13N3O5/c16-9(4-8-5-10(17)15-12(20)14-8)13-7-2-1-6(3-7)11(18)19/h1-2,5-7H,3-4H2,(H,13,16)(H,18,19)(H2,14,15,17,20)
InChIKeyOWGFAQDBODQESH-UHFFFAOYSA-N
XLogP-1.25
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79209203) is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is OWGFAQDBODQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-9(4-8-5-10(17)15-12(20)14-8)13-7-2-1-6(3-7)11(18)19/h1-2,5-7H,3-4H2,(H,13,16)(H,18,19)(H2,14,15,17,20).
What are the key properties of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79209203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).