2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid

C13H11IN2O4 — CID 66308834

IUPAC2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCn1cncc(I)c1=O
InChIInChI=1S/C13H11IN2O4/c14-10-7-15-8-16(12(10)17)5-6-20-11-4-2-1-3-9(11)13(18)19/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyNROSZHNSFAVIFV-UHFFFAOYSA-N
MW386.15 g/mol
LogP1.63
Rot. Bonds5

About 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid

2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid (PubChem CID 66308834) has the molecular formula C13H11IN2O4 and a molecular weight of 386.15 g/mol. Its IUPAC name is 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid
PubChem CID66308834
Molecular FormulaC13H11IN2O4
Molecular Weight386.15 g/mol
Exact Mass385.98
IUPAC Name2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCn1cncc(I)c1=O
InChIInChI=1S/C13H11IN2O4/c14-10-7-15-8-16(12(10)17)5-6-20-11-4-2-1-3-9(11)13(18)19/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyNROSZHNSFAVIFV-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
CID 66310566
2-[2-(5-bromo-2-oxo-1-pyridinyl)ethoxy]benzoic acid
CID 43532494
3-(2-ethoxyethyl)-5-iodopyrimidin-4-one
CID 66309062
2-[2-[(5-iodo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 113314447
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
5-iodo-3-[2-(2-oxo-1-pyridinyl)ethyl]pyrimidin-4-one
CID 82907417
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 62927721
2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]benzoic acid
CID 43532506
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid (CID 66308834) is 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCn1cncc(I)c1=O.
What is the InChIKey of 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid?
The InChIKey is NROSZHNSFAVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4/c14-10-7-15-8-16(12(10)17)5-6-20-11-4-2-1-3-9(11)13(18)19/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid?
2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid has a molecular weight of 386.15 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 66308834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).