amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

C25H36F4N5O3S+ — CID 144831627

About amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 144831627) has the molecular formula C25H36F4N5O3S+ and a molecular weight of 562.65 g/mol. Its IUPAC name is amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 144831627
• Molecular Formula: C25H36F4N5O3S+
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.25
• IUPAC Name: amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(c3ccc(F)cc3)C(F)(F)F)cn2)CC1.CC(C)(C)[S+](N)O
• InChI: InChI=1S/C21H24F4N4O2.C4H12NOS/c1-20(2,3)31-19(30)29-10-8-28(9-11-29)18-26-12-15(13-27-18)17(21(23,24)25)14-4-6-16(22)7-5-14;1-4(2,3)7(5)6/h4-7,12-13,17H,8-11H2,1-3H3;6H,5H2,1-3H3/q;+1
• InChIKey: WCRROGNMPSHMQG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 144831627) is amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(c3ccc(F)cc3)C(F)(F)F)cn2)CC1.CC(C)(C)[S+](N)O.

What is the InChIKey of amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is WCRROGNMPSHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O2.C4H12NOS/c1-20(2,3)31-19(30)29-10-8-28(9-11-29)18-26-12-15(13-27-18)17(21(23,24)25)14-4-6-16(22)7-5-14;1-4(2,3)7(5)6/h4-7,12-13,17H,8-11H2,1-3H3;6H,5H2,1-3H3/q;+1.

What are the key properties of amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?

amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 144831627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).