3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

C46H60BCl3N6O6 — CID 161474973

About 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one

3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (PubChem CID 161474973) has the molecular formula C46H60BCl3N6O6 and a molecular weight of 910.19 g/mol. Its IUPAC name is 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• PubChem CID: 161474973
• Molecular Formula: C46H60BCl3N6O6
• Molecular Weight: 910.19 g/mol
• Exact Mass: 908.37
• IUPAC Name: 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
• SMILES: Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)C)C1.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C22H34BNO4.C20H24ClN3O2.C4H2Cl2N2/c1-15(2)26-19-13-24(14-19)20(25)11-9-17-8-10-18(12-16(17)3)23-27-21(4,5)22(6,7)28-23;1-13(2)26-17-11-24(12-17)19(25)7-6-15-4-5-16(10-14(15)3)18-8-9-22-20(21)23-18;5-3-1-2-7-4(6)8-3/h8,10,12,15,19H,9,11,13-14H2,1-7H3;4-5,8-10,13,17H,6-7,11-12H2,1-3H3;1-2H
• InChIKey: WDPCERUQKTZGOT-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 129.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.19
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The IUPAC name of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one (CID 161474973) is 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one.

What is the SMILES notation for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The canonical SMILES for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CC(OC(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CCC(=O)N1CC(OC(C)C)C1.Clc1ccnc(Cl)n1.

What is the InChIKey of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

The InChIKey is WDPCERUQKTZGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4.C20H24ClN3O2.C4H2Cl2N2/c1-15(2)26-19-13-24(14-19)20(25)11-9-17-8-10-18(12-16(17)3)23-27-21(4,5)22(6,7)28-23;1-13(2)26-17-11-24(12-17)19(25)7-6-15-4-5-16(10-14(15)3)18-8-9-22-20(21)23-18;5-3-1-2-7-4(6)8-3/h8,10,12,15,19H,9,11,13-14H2,1-7H3;4-5,8-10,13,17H,6-7,11-12H2,1-3H3;1-2H.

What are the key properties of 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one?

3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one has a molecular weight of 910.19 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one;2,4-dichloropyrimidine;3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 161474973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).