ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate

C32H33B2ClN4O10 — CID 159023620

IUPACethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3ccnc(Cl)n3)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3ccncn3)cc(C)c21
InChIInChI=1S/C16H16BClN2O5.C16H17BN2O5/c1-3-23-14(21)8-12-15-9(2)6-10(7-11(15)17(22)25-12)24-13-4-5-19-16(18)20-13;1-3-22-15(20)8-13-16-10(2)6-11(7-12(16)17(21)24-13)23-14-4-5-18-9-19-14/h4-7,12,22H,3,8H2,1-2H3;4-7,9,13,21H,3,8H2,1-2H3
InChIKeyJTZZGEFURPOZHW-UHFFFAOYSA-N
MW690.71 g/mol
LogP3.23
Rot. Bonds10

About ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate

ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate (PubChem CID 159023620) has the molecular formula C32H33B2ClN4O10 and a molecular weight of 690.71 g/mol. Its IUPAC name is ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
PubChem CID159023620
Molecular FormulaC32H33B2ClN4O10
Molecular Weight690.71 g/mol
Exact Mass690.21
IUPAC Nameethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3ccnc(Cl)n3)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3ccncn3)cc(C)c21
InChIInChI=1S/C16H16BClN2O5.C16H17BN2O5/c1-3-23-14(21)8-12-15-9(2)6-10(7-11(15)17(22)25-12)24-13-4-5-19-16(18)20-13;1-3-22-15(20)8-13-16-10(2)6-11(7-12(16)17(21)24-13)23-14-4-5-18-9-19-14/h4-7,12,22H,3,8H2,1-2H3;4-7,9,13,21H,3,8H2,1-2H3
InChIKeyJTZZGEFURPOZHW-UHFFFAOYSA-N
XLogP3.23
TPSA181.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The IUPAC name of ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate (CID 159023620) is ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate.
What is the SMILES notation for ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The canonical SMILES for ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate is CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(Cl)n3)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3ccncn3)cc(C)c21.
What is the InChIKey of ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The InChIKey is JTZZGEFURPOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BClN2O5.C16H17BN2O5/c1-3-23-14(21)8-12-15-9(2)6-10(7-11(15)17(22)25-12)24-13-4-5-19-16(18)20-13;1-3-22-15(20)8-13-16-10(2)6-11(7-12(16)17(21)24-13)23-14-4-5-18-9-19-14/h4-7,12,22H,3,8H2,1-2H3;4-7,9,13,21H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate has a molecular weight of 690.71 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;ethyl 2-(1-hydroxy-4-methyl-6-pyrimidin-4-yloxy-3H-2,1-benzoxaborol-3-yl)acetate is sourced from PubChem (CID 159023620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).