ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

C22H24BrFN4O4S — CID 135159686

About ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate

ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (PubChem CID 135159686) has the molecular formula C22H24BrFN4O4S and a molecular weight of 539.43 g/mol. Its IUPAC name is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.

Molecular Properties

• Compound Name: ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• PubChem CID: 135159686
• Molecular Formula: C22H24BrFN4O4S
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.07
• IUPAC Name: ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• SMILES: CCOC(=O)C1=C2CN(CC(O)OC)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C22H24BrFN4O4S/c1-3-32-22(30)18-16-11-27(12-17(29)31-2)7-8-28(16)20(21-25-6-9-33-21)26-19(18)14-5-4-13(24)10-15(14)23/h4-6,9-10,17,19,29H,3,7-8,11-12H2,1-2H3/t17?,19-/m0/s1
• InChIKey: ZEGBNHXYQGEISH-NNBQYGFHSA-N
• XLogP: 2.95
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The IUPAC name of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (CID 135159686) is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate.

What is the SMILES notation for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The canonical SMILES for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is CCOC(=O)C1=C2CN(CC(O)OC)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

The InChIKey is ZEGBNHXYQGEISH-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H24BrFN4O4S/c1-3-32-22(30)18-16-11-27(12-17(29)31-2)7-8-28(16)20(21-25-6-9-33-21)26-19(18)14-5-4-13(24)10-15(14)23/h4-6,9-10,17,19,29H,3,7-8,11-12H2,1-2H3/t17?,19-/m0/s1.

What are the key properties of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate?

ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate has a molecular weight of 539.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is sourced from PubChem (CID 135159686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).