ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate

C13H11IN2O3 — CID 137150673

IUPACethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(-c2cccc(I)c2)n1
InChIInChI=1S/C13H11IN2O3/c1-2-19-13(18)10-7-11(17)16-12(15-10)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyIMBSICZHURFHNV-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.22
Rot. Bonds3

About ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 137150673) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID137150673
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Nameethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c(-c2cccc(I)c2)n1
InChIInChI=1S/C13H11IN2O3/c1-2-19-13(18)10-7-11(17)16-12(15-10)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyIMBSICZHURFHNV-UHFFFAOYSA-N
XLogP2.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate (CID 137150673) is ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1cc(=O)[nH]c(-c2cccc(I)c2)n1.
What is the InChIKey of ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is IMBSICZHURFHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c1-2-19-13(18)10-7-11(17)16-12(15-10)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-iodophenyl)-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 137150673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).