[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C26H26F6N4O4 — CID 10008248

About [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10008248) has the molecular formula C26H26F6N4O4 and a molecular weight of 572.51 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 10008248
• Molecular Formula: C26H26F6N4O4
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.19
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: NCC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
• InChI: InChI=1S/C26H26F6N4O4/c27-25(28,29)18-10-17(11-19(12-18)26(30,31)32)15-40-24(39)35-9-7-22(37)36-20(6-8-33)23(38)34(14-21(35)36)13-16-4-2-1-3-5-16/h1-5,10-12,20-21H,6-9,13-15,33H2/t20-,21+/m0/s1
• InChIKey: ACUKSLPSRUTZDP-LEWJYISDSA-N
• XLogP: 3.98
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10008248) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is NCC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is ACUKSLPSRUTZDP-LEWJYISDSA-N. The full InChI is InChI=1S/C26H26F6N4O4/c27-25(28,29)18-10-17(11-19(12-18)26(30,31)32)15-40-24(39)35-9-7-22(37)36-20(6-8-33)23(38)34(14-21(35)36)13-16-4-2-1-3-5-16/h1-5,10-12,20-21H,6-9,13-15,33H2/t20-,21+/m0/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 572.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10008248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).