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

C44H58BCl3N8O6 — CID 167637508

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

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 167637508) has the molecular formula C44H58BCl3N8O6 and a molecular weight of 912.17 g/mol. Its IUPAC name is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 167637508
• Molecular Formula: C44H58BCl3N8O6
• Molecular Weight: 912.17 g/mol
• Exact Mass: 910.36
• IUPAC Name: N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)N1CC(OC(C)C)C1.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C21H33BN2O4.C19H23ClN4O2.C4H2Cl2N2/c1-14(2)26-18-12-24(13-18)19(25)23-11-16-8-9-17(10-15(16)3)22-27-20(4,5)21(6,7)28-22;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;5-3-1-2-7-4(6)8-3/h8-10,14,18H,11-13H2,1-7H3,(H,23,25);4-8,12,16H,9-11H2,1-3H3,(H,22,25);1-2H
• InChIKey: ORLRKXBTWPWHOW-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 153.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.17
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
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 N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 167637508) is N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

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

The canonical SMILES for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)N1CC(OC(C)C)C1.Clc1ccnc(Cl)n1.

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

The InChIKey is ORLRKXBTWPWHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O4.C19H23ClN4O2.C4H2Cl2N2/c1-14(2)26-18-12-24(13-18)19(25)23-11-16-8-9-17(10-15(16)3)22-27-20(4,5)21(6,7)28-22;1-12(2)26-16-10-24(11-16)19(25)22-9-15-5-4-14(8-13(15)3)17-6-7-21-18(20)23-17;5-3-1-2-7-4(6)8-3/h8-10,14,18H,11-13H2,1-7H3,(H,23,25);4-8,12,16H,9-11H2,1-3H3,(H,22,25);1-2H.

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

N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 912.17 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide;2,4-dichloropyrimidine;N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 167637508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).