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

C29H33F3N4O4 — CID 59678970

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678970) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 59678970
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: Cc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCNC2CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N4O4/c1-19-13-21(15-22(14-19)29(30,31)32)18-40-28(39)35-12-10-26(37)36-24(9-11-33-23-7-8-23)27(38)34(17-25(35)36)16-20-5-3-2-4-6-20/h2-6,13-15,23-25,33H,7-12,16-18H2,1H3/t24-,25+/m0/s1
• InChIKey: OFULXGUEJUDOSV-LOSJGSFVSA-N
• XLogP: 4.06
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678970) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCNC2CC2)cc(C(F)(F)F)c1.

What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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 OFULXGUEJUDOSV-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-19-13-21(15-22(14-19)29(30,31)32)18-40-28(39)35-12-10-26(37)36-24(9-11-33-23-7-8-23)27(38)34(17-25(35)36)16-20-5-3-2-4-6-20/h2-6,13-15,23-25,33H,7-12,16-18H2,1H3/t24-,25+/m0/s1.

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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 558.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-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 59678970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).