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

C27H36N6O6 — CID 154650657

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

tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 154650657) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 154650657
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)ccc1CC=O
• InChI: InChI=1S/C27H36N6O6/c1-18-17-20(8-7-19(18)10-16-34)33-11-9-21(29-24(33)37)28-23(36)32-14-12-31(13-15-32)22(35)27(5,6)30-25(38)39-26(2,3)4/h7-9,11,16-17H,10,12-15H2,1-6H3,(H,30,38)(H,28,29,36,37)
• InChIKey: NSMPJOPADQUCEZ-UHFFFAOYSA-N
• XLogP: 2.26
• 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	540.62
LogP ≤ 5	2.26
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-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 154650657) is tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)ccc1CC=O.

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

The InChIKey is NSMPJOPADQUCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-18-17-20(8-7-19(18)10-16-34)33-11-9-21(29-24(33)37)28-23(36)32-14-12-31(13-15-32)22(35)27(5,6)30-25(38)39-26(2,3)4/h7-9,11,16-17H,10,12-15H2,1-6H3,(H,30,38)(H,28,29,36,37).

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

tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154650657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).