(2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C26H30F2N4O4 — CID 10051704

About (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

(2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10051704) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 10051704
• Molecular Formula: C26H30F2N4O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: NCCCC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3ccc(F)cc3F)CCC(=O)N21
• InChI: InChI=1S/C26H30F2N4O4/c27-20-10-9-19(21(28)14-20)17-36-26(35)31-13-11-24(33)32-22(8-4-5-12-29)25(34)30(16-23(31)32)15-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,22-23H,4-5,8,11-13,15-17,29H2/t22-,23+/m0/s1
• InChIKey: JZVMZHOBPPWTJD-XZOQPEGZSA-N
• XLogP: 3.00
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10051704) is (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

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

The canonical SMILES for (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is NCCCC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3ccc(F)cc3F)CCC(=O)N21.

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

The InChIKey is JZVMZHOBPPWTJD-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c27-20-10-9-19(21(28)14-20)17-36-26(35)31-13-11-24(33)32-22(8-4-5-12-29)25(34)30(16-23(31)32)15-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,22-23H,4-5,8,11-13,15-17,29H2/t22-,23+/m0/s1.

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

(2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10051704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).