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

C23H22BrFN4O3S — CID 126756873

About ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (PubChem CID 126756873) has the molecular formula C23H22BrFN4O3S and a molecular weight of 533.42 g/mol. Its IUPAC name is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• PubChem CID: 126756873
• Molecular Formula: C23H22BrFN4O3S
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.06
• IUPAC Name: ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
• SMILES: CCOC(=O)C1=C2CN(C(=O)C3CC3)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H22BrFN4O3S/c1-2-32-23(31)18-17-12-28(22(30)13-3-4-13)8-9-29(17)20(21-26-7-10-33-21)27-19(18)15-6-5-14(25)11-16(15)24/h5-7,10-11,13,19H,2-4,8-9,12H2,1H3/t19-/m0/s1
• InChIKey: RSAQYSSZSPPYMI-IBGZPJMESA-N
• XLogP: 3.92
• TPSA: 75.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate (CID 126756873) is ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is CCOC(=O)C1=C2CN(C(=O)C3CC3)CCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is RSAQYSSZSPPYMI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22BrFN4O3S/c1-2-32-23(31)18-17-12-28(22(30)13-3-4-13)8-9-29(17)20(21-26-7-10-33-21)27-19(18)15-6-5-14(25)11-16(15)24/h5-7,10-11,13,19H,2-4,8-9,12H2,1H3/t19-/m0/s1.

What are the key properties of ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate has a molecular weight of 533.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate is sourced from PubChem (CID 126756873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).