[2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C39H49N5O5Si — CID 175533257

About [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 175533257) has the molecular formula C39H49N5O5Si and a molecular weight of 695.94 g/mol. Its IUPAC name is [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 175533257
• Molecular Formula: C39H49N5O5Si
• Molecular Weight: 695.94 g/mol
• Exact Mass: 695.35
• IUPAC Name: [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc1)C(=O)O
• InChI: InChI=1S/C39H49N5O5Si/c1-38(2,3)49-37(47)44(36(45)46)27-31-24-40-35(41-25-31)43-23-22-42(26-30-16-10-7-11-17-30)28-32(43)29-48-50(39(4,5)6,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,24-25,32H,22-23,26-29H2,1-6H3,(H,45,46)
• InChIKey: UMLCLMANUXMEST-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 108.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 175533257) is [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(Cc1cnc(N2CCN(Cc3ccccc3)CC2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nc1)C(=O)O.

What is the InChIKey of [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is UMLCLMANUXMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O5Si/c1-38(2,3)49-37(47)44(36(45)46)27-31-24-40-35(41-25-31)43-23-22-42(26-30-16-10-7-11-17-30)28-32(43)29-48-50(39(4,5)6,33-18-12-8-13-19-33)34-20-14-9-15-21-34/h7-21,24-25,32H,22-23,26-29H2,1-6H3,(H,45,46).

What are the key properties of [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 695.94 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-benzyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperazin-1-yl]pyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 175533257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).