ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine

C51H58B2ClN5O12 — CID 158326882

About ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine

ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine (PubChem CID 158326882) has the molecular formula C51H58B2ClN5O12 and a molecular weight of 990.12 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-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;(2-methoxy-4-methylphenyl)methanamine.

Molecular Properties

• Compound Name: ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine
• PubChem CID: 158326882
• Molecular Formula: C51H58B2ClN5O12
• Molecular Weight: 990.12 g/mol
• Exact Mass: 989.40
• IUPAC Name: ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine
• SMILES: CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(CCc4cc(C)ccc4OC)n3)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(Cl)n3)cc(C)c21.COc1cc(C)ccc1CN
• InChI: InChI=1S/C26H29BN2O6.C16H16BClN2O5.C9H13NO/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;1-3-23-14(21)8-12-15-9(2)6-10(7-11(15)17(22)25-12)24-13-4-5-19-16(18)20-13;1-7-3-4-8(6-10)9(5-7)11-2/h6,8,10-14,22,31H,5,7,9,15H2,1-4H3;4-7,12,22H,3,8H2,1-2H3;3-5H,6,10H2,1-2H3
• InChIKey: GPNCZRNSYKKTEX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 226.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.12
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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

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-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;(2-methoxy-4-methylphenyl)methanamine (CID 158326882) is ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine.

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

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-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;(2-methoxy-4-methylphenyl)methanamine is CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(CCc4cc(C)ccc4OC)n3)cc(C)c21.CCOC(=O)CC1OB(O)c2cc(Oc3ccnc(Cl)n3)cc(C)c21.COc1cc(C)ccc1CN.

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

The InChIKey is GPNCZRNSYKKTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN2O6.C16H16BClN2O5.C9H13NO/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;1-3-23-14(21)8-12-15-9(2)6-10(7-11(15)17(22)25-12)24-13-4-5-19-16(18)20-13;1-7-3-4-8(6-10)9(5-7)11-2/h6,8,10-14,22,31H,5,7,9,15H2,1-4H3;4-7,12,22H,3,8H2,1-2H3;3-5H,6,10H2,1-2H3.

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

ethyl 2-[6-(2-chloropyrimidin-4-yl)oxy-1-hydroxy-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;(2-methoxy-4-methylphenyl)methanamine has a molecular weight of 990.12 g/mol, XLogP of 6.80, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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-6-[2-[2-(2-methoxy-5-methylphenyl)ethyl]pyrimidin-4-yl]oxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate;(2-methoxy-4-methylphenyl)methanamine is sourced from PubChem (CID 158326882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).