4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid

C20H17N3O6 — CID 91567831

IUPAC4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H17N3O6/c1-27-16-11-17(28-2)23-20(22-16)29-15-6-4-3-5-14(15)18(24)21-13-9-7-12(8-10-13)19(25)26/h3-11H,1-2H3,(H,21,24)(H,25,26)
InChIKeyGIHOLFRVVASKQA-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.24
Rot. Bonds7

About 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid

4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid (PubChem CID 91567831) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid
PubChem CID91567831
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid
SMILESCOc1cc(OC)nc(Oc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H17N3O6/c1-27-16-11-17(28-2)23-20(22-16)29-15-6-4-3-5-14(15)18(24)21-13-9-7-12(8-10-13)19(25)26/h3-11H,1-2H3,(H,21,24)(H,25,26)
InChIKeyGIHOLFRVVASKQA-UHFFFAOYSA-N
XLogP3.24
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid (CID 91567831) is 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid is COc1cc(OC)nc(Oc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid?
The InChIKey is GIHOLFRVVASKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-27-16-11-17(28-2)23-20(22-16)29-15-6-4-3-5-14(15)18(24)21-13-9-7-12(8-10-13)19(25)26/h3-11H,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid?
4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid has a molecular weight of 395.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 91567831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).