6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one

C11H6ClN3O3 — CID 86663917

IUPAC6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(Oc3cc(Cl)ncn3)cc2o1
InChIInChI=1S/C11H6ClN3O3/c12-9-4-10(14-5-13-9)17-6-1-2-7-8(3-6)18-11(16)15-7/h1-5H,(H,15,16)
InChIKeyAIPZBEHRFVBAFG-UHFFFAOYSA-N
MW263.64 g/mol
LogP2.36
Rot. Bonds2

About 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one

6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one (PubChem CID 86663917) has the molecular formula C11H6ClN3O3 and a molecular weight of 263.64 g/mol. Its IUPAC name is 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one
PubChem CID86663917
Molecular FormulaC11H6ClN3O3
Molecular Weight263.64 g/mol
Exact Mass263.01
IUPAC Name6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(Oc3cc(Cl)ncn3)cc2o1
InChIInChI=1S/C11H6ClN3O3/c12-9-4-10(14-5-13-9)17-6-1-2-7-8(3-6)18-11(16)15-7/h1-5H,(H,15,16)
InChIKeyAIPZBEHRFVBAFG-UHFFFAOYSA-N
XLogP2.36
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one (CID 86663917) is 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(Oc3cc(Cl)ncn3)cc2o1.
What is the InChIKey of 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one?
The InChIKey is AIPZBEHRFVBAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O3/c12-9-4-10(14-5-13-9)17-6-1-2-7-8(3-6)18-11(16)15-7/h1-5H,(H,15,16).
What are the key properties of 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one?
6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one has a molecular weight of 263.64 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloropyrimidin-4-yl)oxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 86663917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).