2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C16H16BN3O4 — CID 122178913

IUPAC2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cnc(Oc3ccc4c(c3)B(O)OC4)cn2)=N1
InChIInChI=1S/C16H16BN3O4/c1-16(2)9-22-15(20-16)13-6-19-14(7-18-13)24-11-4-3-10-8-23-17(21)12(10)5-11/h3-7,21H,8-9H2,1-2H3
InChIKeyZPJDBFBQWGXHOM-UHFFFAOYSA-N
MW325.13 g/mol
LogP1.04
Rot. Bonds3

About 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 122178913) has the molecular formula C16H16BN3O4 and a molecular weight of 325.13 g/mol. Its IUPAC name is 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID122178913
Molecular FormulaC16H16BN3O4
Molecular Weight325.13 g/mol
Exact Mass325.12
IUPAC Name2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cnc(Oc3ccc4c(c3)B(O)OC4)cn2)=N1
InChIInChI=1S/C16H16BN3O4/c1-16(2)9-22-15(20-16)13-6-19-14(7-18-13)24-11-4-3-10-8-23-17(21)12(10)5-11/h3-7,21H,8-9H2,1-2H3
InChIKeyZPJDBFBQWGXHOM-UHFFFAOYSA-N
XLogP1.04
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]methanol
CID 122178901
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
CID 170992544
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-iodopyridine
CID 143895389
3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
CID 122178921
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-methyl-1,3-thiazole
CID 143895381
1-hydroxy-6-(4-methylphenoxy)-3H-2,1-benzoxaborole
CID 70914453
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine
CID 162617849
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
CID 142601990
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
deuterio(fluoro)methane;1-hydroxy-3H-2,1-benzoxaborol-6-ol;1-hydroxy-6-methoxy-3H-2,1-benzoxaborole
CID 158787736

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 122178913) is 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cnc(Oc3ccc4c(c3)B(O)OC4)cn2)=N1.
What is the InChIKey of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ZPJDBFBQWGXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN3O4/c1-16(2)9-22-15(20-16)13-6-19-14(7-18-13)24-11-4-3-10-8-23-17(21)12(10)5-11/h3-7,21H,8-9H2,1-2H3.
What are the key properties of 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 325.13 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 122178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).