tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C38H47N8O3+ — CID 123906945

About tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 123906945) has the molecular formula C38H47N8O3+ and a molecular weight of 663.85 g/mol. Its IUPAC name is tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 123906945
• Molecular Formula: C38H47N8O3+
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.38
• IUPAC Name: tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)c(C[n+]3cc(C(C)(C)c4ccccc4)cnc3N3CCNCC3)n2)CC1
• InChI: InChI=1S/C38H47N8O3/c1-37(2,3)49-36(48)45-22-20-43(21-23-45)34-40-25-31(33(47)28-12-8-6-9-13-28)32(42-34)27-46-26-30(38(4,5)29-14-10-7-11-15-29)24-41-35(46)44-18-16-39-17-19-44/h6-15,24-26,39H,16-23,27H2,1-5H3/q+1
• InChIKey: UTKHWMBVJPXFBT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 123906945) is tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)c(C[n+]3cc(C(C)(C)c4ccccc4)cnc3N3CCNCC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is UTKHWMBVJPXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N8O3/c1-37(2,3)49-36(48)45-22-20-43(21-23-45)34-40-25-31(33(47)28-12-8-6-9-13-28)32(42-34)27-46-26-30(38(4,5)29-14-10-7-11-15-29)24-41-35(46)44-18-16-39-17-19-44/h6-15,24-26,39H,16-23,27H2,1-5H3/q+1.

What are the key properties of tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 663.85 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123906945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).