6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid

C12H8ClN3O4 — CID 87392492

IUPAC6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid
SMILESO=C(O)N1COc2cc(Oc3ccnc(Cl)n3)ccc21
InChIInChI=1S/C12H8ClN3O4/c13-11-14-4-3-10(15-11)20-7-1-2-8-9(5-7)19-6-16(8)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyWBASEAGAYYWLKB-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.76
Rot. Bonds2

About 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid

6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid (PubChem CID 87392492) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid
PubChem CID87392492
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC Name6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid
SMILESO=C(O)N1COc2cc(Oc3ccnc(Cl)n3)ccc21
InChIInChI=1S/C12H8ClN3O4/c13-11-14-4-3-10(15-11)20-7-1-2-8-9(5-7)19-6-16(8)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyWBASEAGAYYWLKB-UHFFFAOYSA-N
XLogP2.76
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The IUPAC name of 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid (CID 87392492) is 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid.
What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The canonical SMILES for 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid is O=C(O)N1COc2cc(Oc3ccnc(Cl)n3)ccc21.
What is the InChIKey of 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid?
The InChIKey is WBASEAGAYYWLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-11-14-4-3-10(15-11)20-7-1-2-8-9(5-7)19-6-16(8)12(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid?
6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid has a molecular weight of 293.67 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropyrimidin-4-yl)oxy-2H-1,3-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 87392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).