tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C26H33FN6O6 — CID 154650251

About tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 154650251) has the molecular formula C26H33FN6O6 and a molecular weight of 544.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 154650251
• Molecular Formula: C26H33FN6O6
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C26H33FN6O6/c1-25(2,3)39-24(38)30-26(4,5)21(35)31-11-13-32(14-12-31)22(36)28-20-8-10-33(23(37)29-20)18-7-6-17(9-15-34)19(27)16-18/h6-8,10,15-16H,9,11-14H2,1-5H3,(H,30,38)(H,28,29,36,37)
• InChIKey: WHFGZKSQOUTHSA-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 154650251) is tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC=O)c(F)c3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is WHFGZKSQOUTHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O6/c1-25(2,3)39-24(38)30-26(4,5)21(35)31-11-13-32(14-12-31)22(36)28-20-8-10-33(23(37)29-20)18-7-6-17(9-15-34)19(27)16-18/h6-8,10,15-16H,9,11-14H2,1-5H3,(H,30,38)(H,28,29,36,37).

What are the key properties of tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 544.58 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154650251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).