2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid

C11H12N2O2 — CID 123493139

IUPAC2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid
SMILESCC=C(C(=O)O)C(=CC)c1ncccn1
InChIInChI=1S/C11H12N2O2/c1-3-8(9(4-2)11(14)15)10-12-6-5-7-13-10/h3-7H,1-2H3,(H,14,15)
InChIKeyYVXBOUNZMFOONB-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.91
Rot. Bonds3

About 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid

2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid (PubChem CID 123493139) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid.

Molecular Properties

Compound Name2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid
PubChem CID123493139
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid
SMILESCC=C(C(=O)O)C(=CC)c1ncccn1
InChIInChI=1S/C11H12N2O2/c1-3-8(9(4-2)11(14)15)10-12-6-5-7-13-10/h3-7H,1-2H3,(H,14,15)
InChIKeyYVXBOUNZMFOONB-UHFFFAOYSA-N
XLogP1.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic 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 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid?
The IUPAC name of 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid (CID 123493139) is 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid.
What is the SMILES notation for 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid?
The canonical SMILES for 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid is CC=C(C(=O)O)C(=CC)c1ncccn1.
What is the InChIKey of 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid?
The InChIKey is YVXBOUNZMFOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-8(9(4-2)11(14)15)10-12-6-5-7-13-10/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid?
2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3-pyrimidin-2-ylpent-3-enoic acid is sourced from PubChem (CID 123493139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).