5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

C11H6I2N2O4 — CID 107732466

IUPAC5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H6I2N2O4/c12-5-1-2-7(6(3-5)11(17)18)19-10-8(13)9(16)14-4-15-10/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyPDNYSNZSKZXDMI-UHFFFAOYSA-N
MW483.99 g/mol
LogP2.47
Rot. Bonds3

About 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (PubChem CID 107732466) has the molecular formula C11H6I2N2O4 and a molecular weight of 483.99 g/mol. Its IUPAC name is 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
PubChem CID107732466
Molecular FormulaC11H6I2N2O4
Molecular Weight483.99 g/mol
Exact Mass483.84
IUPAC Name5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESO=C(O)c1cc(I)ccc1Oc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H6I2N2O4/c12-5-1-2-7(6(3-5)11(17)18)19-10-8(13)9(16)14-4-15-10/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyPDNYSNZSKZXDMI-UHFFFAOYSA-N
XLogP2.47
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopyrimidin-4-yl)oxy-5-iodobenzoic acid
CID 107732425
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585606
5-iodo-4-(2-methoxy-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676066
5-iodo-2-propoxybenzoic acid
CID 10804556
4-(5-bromo-2-chlorophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114574379
4-(2-bromo-5-fluorophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114574415
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
5-iodo-2-pentoxybenzoic acid
CID 82996012
4-(3-amino-2-bromophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114578870
5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
CID 107732399
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The IUPAC name of 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (CID 107732466) is 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is O=C(O)c1cc(I)ccc1Oc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The InChIKey is PDNYSNZSKZXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6I2N2O4/c12-5-1-2-7(6(3-5)11(17)18)19-10-8(13)9(16)14-4-15-10/h1-4H,(H,17,18)(H,14,15,16).
What are the key properties of 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid has a molecular weight of 483.99 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is sourced from PubChem (CID 107732466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).