tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C25H30F2N6O6 — CID 154650175

About tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 154650175) has the molecular formula C25H30F2N6O6 and a molecular weight of 548.55 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-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-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 154650175
• Molecular Formula: C25H30F2N6O6
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.22
• IUPAC Name: tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-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(-c3cc(F)c(C=O)c(F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C25H30F2N6O6/c1-24(2,3)39-23(38)30-25(4,5)20(35)31-8-10-32(11-9-31)21(36)28-19-6-7-33(22(37)29-19)15-12-17(26)16(14-34)18(27)13-15/h6-7,12-14H,8-11H2,1-5H3,(H,30,38)(H,28,29,36,37)
• InChIKey: YNWDIXZFBGYVIT-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.30
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-(3,5-difluoro-4-formylphenyl)-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-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 154650175) is tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-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-(3,5-difluoro-4-formylphenyl)-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-(3,5-difluoro-4-formylphenyl)-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(-c3cc(F)c(C=O)c(F)c3)c(=O)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is YNWDIXZFBGYVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O6/c1-24(2,3)39-23(38)30-25(4,5)20(35)31-8-10-32(11-9-31)21(36)28-19-6-7-33(22(37)29-19)15-12-17(26)16(14-34)18(27)13-15/h6-7,12-14H,8-11H2,1-5H3,(H,30,38)(H,28,29,36,37).

What are the key properties of tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[[1-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 548.55 g/mol, XLogP of 2.30, 5 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-(3,5-difluoro-4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154650175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).