methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

C24H32BFN4O6 — CID 10029003

About methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (PubChem CID 10029003) has the molecular formula C24H32BFN4O6 and a molecular weight of 502.35 g/mol. Its IUPAC name is methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
• PubChem CID: 10029003
• Molecular Formula: C24H32BFN4O6
• Molecular Weight: 502.35 g/mol
• Exact Mass: 502.24
• IUPAC Name: methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
• SMILES: COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(B2OC(C)(C)C(C)(C)O2)C(C)C)c1=O
• InChI: InChI=1S/C24H32BFN4O6/c1-14(2)19(25-35-23(3,4)24(5,6)36-25)29-18(31)13-30-20(15-8-10-16(26)11-9-15)27-12-17(21(30)32)28-22(33)34-7/h8-12,14,19H,13H2,1-7H3,(H,28,33)(H,29,31)
• InChIKey: VODKIRXSVLPHDU-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
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 methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?

The IUPAC name of methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (CID 10029003) is methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.

What is the SMILES notation for methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?

The canonical SMILES for methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(B2OC(C)(C)C(C)(C)O2)C(C)C)c1=O.

What is the InChIKey of methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?

The InChIKey is VODKIRXSVLPHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BFN4O6/c1-14(2)19(25-35-23(3,4)24(5,6)36-25)29-18(31)13-30-20(15-8-10-16(26)11-9-15)27-12-17(21(30)32)28-22(33)34-7/h8-12,14,19H,13H2,1-7H3,(H,28,33)(H,29,31).

What are the key properties of methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?

methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 502.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 10029003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).