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

C29H30F6N4O4 — CID 142885475

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

[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 142885475) has the molecular formula C29H30F6N4O4 and a molecular weight of 612.57 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 142885475
• Molecular Formula: C29H30F6N4O4
• Molecular Weight: 612.57 g/mol
• Exact Mass: 612.22
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: O=C1[C@H](CCNC2CC2)N2C(=O)CCN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1
• InChI: InChI=1S/C29H30F6N4O4/c30-28(31,32)20-12-19(13-21(14-20)29(33,34)35)17-43-27(42)38-11-9-25(40)39-23(8-10-36-22-6-7-22)26(41)37(16-24(38)39)15-18-4-2-1-3-5-18/h1-5,12-14,22-24,36H,6-11,15-17H2/t23-,24?/m0/s1
• InChIKey: QPTWRZBMHJMOEG-UXMRNZNESA-N
• XLogP: 4.77
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	4.77
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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 142885475) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is O=C1[C@H](CCNC2CC2)N2C(=O)CCN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1.

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

The InChIKey is QPTWRZBMHJMOEG-UXMRNZNESA-N. The full InChI is InChI=1S/C29H30F6N4O4/c30-28(31,32)20-12-19(13-21(14-20)29(33,34)35)17-43-27(42)38-11-9-25(40)39-23(8-10-36-22-6-7-22)26(41)37(16-24(38)39)15-18-4-2-1-3-5-18/h1-5,12-14,22-24,36H,6-11,15-17H2/t23-,24?/m0/s1.

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

[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 612.57 g/mol, XLogP of 4.77, 8 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)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 142885475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).