2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid

C16H16N2O6 — CID 134126172

IUPAC2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(c1nc(OC)cc(OC)n1)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O6/c1-22-11-8-12(23-2)18-14(17-11)13(16(21)24-3)9-6-4-5-7-10(9)15(19)20/h4-8,13H,1-3H3,(H,19,20)
InChIKeyZQAFVIYZZSKCQG-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.50
Rot. Bonds6

About 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid

2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid (PubChem CID 134126172) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid
PubChem CID134126172
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(c1nc(OC)cc(OC)n1)c1ccccc1C(=O)O
InChIInChI=1S/C16H16N2O6/c1-22-11-8-12(23-2)18-14(17-11)13(16(21)24-3)9-6-4-5-7-10(9)15(19)20/h4-8,13H,1-3H3,(H,19,20)
InChIKeyZQAFVIYZZSKCQG-UHFFFAOYSA-N
XLogP1.50
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277
2-[1-(4,6-dimethoxypyrimidin-2-yl)ethyl]aniline
CID 54248163
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[2-amino-1-(4,6-dimethoxypyrimidin-2-yl)-2-oxoethyl]-N,N-dimethylpyridine-3-carboxamide
CID 170453016
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
methyl 2-[(2,6-dimethoxy-4-pyridinyl)oxy]-3-methoxy-3,3-diphenylpropanoate
CID 46892088
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
methyl 2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-2-oxoethoxy]propanoate
CID 18953276
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid (CID 134126172) is 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid is COC(=O)C(c1nc(OC)cc(OC)n1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid?
The InChIKey is ZQAFVIYZZSKCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-22-11-8-12(23-2)18-14(17-11)13(16(21)24-3)9-6-4-5-7-10(9)15(19)20/h4-8,13H,1-3H3,(H,19,20).
What are the key properties of 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid?
2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid has a molecular weight of 332.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethoxypyrimidin-2-yl)-2-methoxy-2-oxoethyl]benzoic acid is sourced from PubChem (CID 134126172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).