tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C22H33BrN6O4S — CID 175251855

About tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175251855) has the molecular formula C22H33BrN6O4S and a molecular weight of 557.52 g/mol. Its IUPAC name is tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 175251855
• Molecular Formula: C22H33BrN6O4S
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.15
• IUPAC Name: tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CSc1nc(CBr)c(NC(=O)OC(C)(C)C)c(N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)n1
• InChI: InChI=1S/C22H33BrN6O4S/c1-21(2,3)32-19(30)26-16-15(12-23)25-18(34-7)27-17(16)28-10-11-29(14(13-28)8-9-24)20(31)33-22(4,5)6/h14H,8,10-13H2,1-7H3,(H,26,30)
• InChIKey: JZJGMIZXEPRMRW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 175251855) is tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CSc1nc(CBr)c(NC(=O)OC(C)(C)C)c(N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)n1.

What is the InChIKey of tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is JZJGMIZXEPRMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN6O4S/c1-21(2,3)32-19(30)26-16-15(12-23)25-18(34-7)27-17(16)28-10-11-29(14(13-28)8-9-24)20(31)33-22(4,5)6/h14H,8,10-13H2,1-7H3,(H,26,30).

What are the key properties of tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 557.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(bromomethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175251855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).