2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid

C12H9BrN2O5 — CID 114585664

IUPAC2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrN2O5/c1-19-7-4-2-3-6(12(17)18)9(7)20-11-8(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyWWLVUVBQDQRGRJ-UHFFFAOYSA-N
MW341.12 g/mol
LogP2.03
Rot. Bonds4

About 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid

2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid (PubChem CID 114585664) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
PubChem CID114585664
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrN2O5/c1-19-7-4-2-3-6(12(17)18)9(7)20-11-8(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeyWWLVUVBQDQRGRJ-UHFFFAOYSA-N
XLogP2.03
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
2-[(5-bromo-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395806
2-[(3-carbamoyl-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395782
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-methoxy-2-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
CID 61395853
2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid
CID 46779210
5-bromo-4-(2-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 114676052
3-methoxy-2-pyrazin-2-yloxybenzoic acid
CID 61395817
2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
CID 80516276
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
CID 114585672
3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080461
3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
CID 106973520

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid (CID 114585664) is 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The InChIKey is WWLVUVBQDQRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c1-19-7-4-2-3-6(12(17)18)9(7)20-11-8(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid has a molecular weight of 341.12 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid is sourced from PubChem (CID 114585664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).