ethyl 4-oxo-5H-pyrimidine-5-carboxylate

C7H8N2O3 — CID 53399650

IUPACethyl 4-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C=NC=NC1=O
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-5H,2H2,1H3
InChIKeyYKHFBBGTOYGRDS-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.19
Rot. Bonds2

About ethyl 4-oxo-5H-pyrimidine-5-carboxylate

ethyl 4-oxo-5H-pyrimidine-5-carboxylate (PubChem CID 53399650) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is ethyl 4-oxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5H-pyrimidine-5-carboxylate
PubChem CID53399650
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Nameethyl 4-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C=NC=NC1=O
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-5H,2H2,1H3
InChIKeyYKHFBBGTOYGRDS-UHFFFAOYSA-N
XLogP-0.19
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-oxo-5H-pyrimidine-5-carboxylate 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 ethyl 4-oxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-5H-pyrimidine-5-carboxylate (CID 53399650) is ethyl 4-oxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C=NC=NC1=O.
What is the InChIKey of ethyl 4-oxo-5H-pyrimidine-5-carboxylate?
The InChIKey is YKHFBBGTOYGRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-oxo-5H-pyrimidine-5-carboxylate?
ethyl 4-oxo-5H-pyrimidine-5-carboxylate has a molecular weight of 168.15 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53399650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).