3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid

C20H18N2O7S — CID 139816959

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(=O)O)c2-c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C20H18N2O7S/c1-27-16-11-17(28-2)22-20(21-16)29-15-9-5-8-14(19(23)24)18(15)12-6-4-7-13(10-12)30(3,25)26/h4-11H,1-3H3,(H,23,24)
InChIKeyIKVYYPURCZMQAS-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.05
Rot. Bonds7

About 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid

3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid (PubChem CID 139816959) has the molecular formula C20H18N2O7S and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
PubChem CID139816959
Molecular FormulaC20H18N2O7S
Molecular Weight430.44 g/mol
Exact Mass430.08
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(=O)O)c2-c2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C20H18N2O7S/c1-27-16-11-17(28-2)22-20(21-16)29-15-9-5-8-14(19(23)24)18(15)12-6-4-7-13(10-12)30(3,25)26/h4-11H,1-3H3,(H,23,24)
InChIKeyIKVYYPURCZMQAS-UHFFFAOYSA-N
XLogP3.05
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 14880647
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
3-(3-carboxy-2-phenylphenoxy)-2-phenylbenzoic acid
CID 142659865
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
CID 19901305
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole
CID 54140847
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
2-(6-hydroxynaphthalen-2-yl)-3-methoxybenzoic acid
CID 123626157

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid (CID 139816959) is 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid is COc1cc(OC)nc(Oc2cccc(C(=O)O)c2-c2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid?
The InChIKey is IKVYYPURCZMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S/c1-27-16-11-17(28-2)22-20(21-16)29-15-9-5-8-14(19(23)24)18(15)12-6-4-7-13(10-12)30(3,25)26/h4-11H,1-3H3,(H,23,24).
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid?
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid has a molecular weight of 430.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 139816959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).