tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate

C26H34N6O6 — CID 154651718

About tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 154651718) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
• PubChem CID: 154651718
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
• SMILES: CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34N6O6/c1-25(2,3)38-24(37)29-26(4,5)16-21(34)30-12-14-31(15-13-30)22(35)27-20-10-11-32(23(36)28-20)19-8-6-18(17-33)7-9-19/h6-11,17H,12-16H2,1-5H3,(H,29,37)(H,27,28,35,36)
• InChIKey: IVXXCZYUKUBKON-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.41
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-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate (CID 154651718) is tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)cc3)c(=O)n2)CC1)NC(=O)OC(C)(C)C.

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

The InChIKey is IVXXCZYUKUBKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-25(2,3)38-24(37)29-26(4,5)16-21(34)30-12-14-31(15-13-30)22(35)27-20-10-11-32(23(36)28-20)19-8-6-18(17-33)7-9-19/h6-11,17H,12-16H2,1-5H3,(H,29,37)(H,27,28,35,36).

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

tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 526.59 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[1-(4-formylphenyl)-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154651718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).