tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C28H40BrN7O4 — CID 176994297

About tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 176994297) has the molecular formula C28H40BrN7O4 and a molecular weight of 618.58 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 176994297
• Molecular Formula: C28H40BrN7O4
• Molecular Weight: 618.58 g/mol
• Exact Mass: 617.23
• IUPAC Name: tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1CC(O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H40BrN7O4/c1-8-20-22(33-13-15-34(16-14-33)26(39)40-28(5,6)7)23(38)36-25(31-24(29)32-36)35(20)17-21(37)30-19-11-9-18(10-12-19)27(2,3)4/h9-12,21,30,37H,8,13-17H2,1-7H3
• InChIKey: VSFLTQYVTLATAT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 117.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 176994297) is tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1CC(O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is VSFLTQYVTLATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN7O4/c1-8-20-22(33-13-15-34(16-14-33)26(39)40-28(5,6)7)23(38)36-25(31-24(29)32-36)35(20)17-21(37)30-19-11-9-18(10-12-19)27(2,3)4/h9-12,21,30,37H,8,13-17H2,1-7H3.

What are the key properties of tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 618.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176994297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).