ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

C26H29BN2O6 — CID 58292553

About ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292553) has the molecular formula C26H29BN2O6 and a molecular weight of 476.34 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
• PubChem CID: 58292553
• Molecular Formula: C26H29BN2O6
• Molecular Weight: 476.34 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
• SMILES: CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(CCc4cc(C)ccc4OC)n3)cc(C)c21
• InChI: InChI=1S/C26H29BN2O6/c1-5-33-25(30)15-22-26-17(3)13-19(14-20(26)27(31)35-22)34-24-10-11-28-23(29-24)9-7-18-12-16(2)6-8-21(18)32-4/h6,8,10-14,22,31H,5,7,9,15H2,1-4H3
• InChIKey: WEFPOPAWXFXWLL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.34
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?

The IUPAC name of ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292553) is ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?

The canonical SMILES for ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(CCc4cc(C)ccc4OC)n3)cc(C)c21.

What is the InChIKey of ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?

The InChIKey is WEFPOPAWXFXWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O6/c1-5-33-25(30)15-22-26-17(3)13-19(14-20(26)27(31)35-22)34-24-10-11-28-23(29-24)9-7-18-12-16(2)6-8-21(18)32-4/h6,8,10-14,22,31H,5,7,9,15H2,1-4H3.

What are the key properties of ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?

ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 476.34 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-hydroxy-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).