[1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate

C31H47FN6O6Si — CID 176884985

About [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate

[1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 176884985) has the molecular formula C31H47FN6O6Si and a molecular weight of 646.84 g/mol. Its IUPAC name is [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate
• PubChem CID: 176884985
• Molecular Formula: C31H47FN6O6Si
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.33
• IUPAC Name: [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CO[Si](C)(C)C(C)(C)C)c(F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C31H47FN6O6Si/c1-29(2,3)35-28(42)44-31(7,8)25(39)36-15-17-37(18-16-36)26(40)33-24-13-14-38(27(41)34-24)22-12-11-21(23(32)19-22)20-43-45(9,10)30(4,5)6/h11-14,19H,15-18,20H2,1-10H3,(H,35,42)(H,33,34,40,41)
• InChIKey: VPYYMYOVOBGCNB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	4.87
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 [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate?

The IUPAC name of [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 176884985) is [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CO[Si](C)(C)C(C)(C)C)c(F)c3)c(=O)n2)CC1.

What is the InChIKey of [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate?

The InChIKey is VPYYMYOVOBGCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN6O6Si/c1-29(2,3)35-28(42)44-31(7,8)25(39)36-15-17-37(18-16-36)26(40)33-24-13-14-38(27(41)34-24)22-12-11-21(23(32)19-22)20-43-45(9,10)30(4,5)6/h11-14,19H,15-18,20H2,1-10H3,(H,35,42)(H,33,34,40,41).

What are the key properties of [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate?

[1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 646.84 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 176884985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).