2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole

C29H27N5O9 — CID 54140847

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole
SMILESCOc1cc(OC)nc(Oc2ccccc2-c2ocnc2C)n1.COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H15N3O4.C13H12N2O5/c1-10-15(22-9-17-10)11-6-4-5-7-12(11)23-16-18-13(20-2)8-14(19-16)21-3;1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h4-9H,1-3H3;3-7H,1-2H3,(H,16,17)
InChIKeyOAZGLXZVQQMGSB-UHFFFAOYSA-N
MW589.56 g/mol
LogP5.23
Rot. Bonds10

About 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole

2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole (PubChem CID 54140847) has the molecular formula C29H27N5O9 and a molecular weight of 589.56 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole
PubChem CID54140847
Molecular FormulaC29H27N5O9
Molecular Weight589.56 g/mol
Exact Mass589.18
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole
SMILESCOc1cc(OC)nc(Oc2ccccc2-c2ocnc2C)n1.COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H15N3O4.C13H12N2O5/c1-10-15(22-9-17-10)11-6-4-5-7-12(11)23-16-18-13(20-2)8-14(19-16)21-3;1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h4-9H,1-3H3;3-7H,1-2H3,(H,16,17)
InChIKeyOAZGLXZVQQMGSB-UHFFFAOYSA-N
XLogP5.23
TPSA170.27 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 14880647
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(6-methyl-2-pyridinyl)benzoic acid
CID 19050637
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
CID 19901305
N-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 20850303
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
CID 139816959
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
2-(2-methoxyphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181861
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole (CID 54140847) is 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole is COc1cc(OC)nc(Oc2ccccc2-c2ocnc2C)n1.COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole?
The InChIKey is OAZGLXZVQQMGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.C13H12N2O5/c1-10-15(22-9-17-10)11-6-4-5-7-12(11)23-16-18-13(20-2)8-14(19-16)21-3;1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h4-9H,1-3H3;3-7H,1-2H3,(H,16,17).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole?
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole has a molecular weight of 589.56 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid;5-[2-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 54140847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).