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

C12H9BrN2O5 — CID 114585615

IUPAC4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrN2O5/c1-19-8-4-6(12(17)18)2-3-7(8)20-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeySYVNQEBCWWXTDO-UHFFFAOYSA-N
MW341.12 g/mol
LogP2.03
Rot. Bonds4

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

4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid (PubChem CID 114585615) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
PubChem CID114585615
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrN2O5/c1-19-8-4-6(12(17)18)2-3-7(8)20-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16)
InChIKeySYVNQEBCWWXTDO-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-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 55161660
ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
CID 114585754
4-[(6-acetyl-3-pyridinyl)oxy]-3-methoxybenzoic acid
CID 83110917
5-iodo-4-(2-methoxy-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676066
4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid (CID 114585615) is 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
The InChIKey is SYVNQEBCWWXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c1-19-8-4-6(12(17)18)2-3-7(8)20-11-9(13)10(16)14-5-15-11/h2-5H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid?
4-[(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 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid is sourced from PubChem (CID 114585615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).