3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C54H76B2BrCl3N6O8 — CID 160796560

About 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160796560) has the molecular formula C54H76B2BrCl3N6O8 and a molecular weight of 1145.12 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160796560
• Molecular Formula: C54H76B2BrCl3N6O8
• Molecular Weight: 1145.12 g/mol
• Exact Mass: 1142.42
• IUPAC Name: 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(Br)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C21H26ClN3O2.C17H24BrNO2.C12H24B2O4.C4H2Cl2N2/c1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-12-9-14(18)7-5-13(12)6-8-16(20)19-10-15(11-19)21-17(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h5-6,9-11,17H,7-8,12-13H2,1-4H3;5,7,9,15H,6,8,10-11H2,1-4H3;1-8H3;1-2H
• InChIKey: SCNCNLOWTIFFFN-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 147.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.12
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160796560) is 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Cc1cc(Br)ccc1CCC(=O)N1CC(OC(C)(C)C)C1.Clc1ccnc(Cl)n1.

What is the InChIKey of 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SCNCNLOWTIFFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2.C17H24BrNO2.C12H24B2O4.C4H2Cl2N2/c1-14-11-16(18-9-10-23-20(22)24-18)6-5-15(14)7-8-19(26)25-12-17(13-25)27-21(2,3)4;1-12-9-14(18)7-5-13(12)6-8-16(20)19-10-15(11-19)21-17(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h5-6,9-11,17H,7-8,12-13H2,1-4H3;5,7,9,15H,6,8,10-11H2,1-4H3;1-8H3;1-2H.

What are the key properties of 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1145.12 g/mol, XLogP of 11.81, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160796560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).