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

C32H40BrF3N4O4S — CID 59678977

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59678977) has the molecular formula C32H40BrF3N4O4S and a molecular weight of 713.66 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-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 (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 59678977
• Molecular Formula: C32H40BrF3N4O4S
• Molecular Weight: 713.66 g/mol
• Exact Mass: 712.19
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: CSCCCN1C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H](CCCCN)C1=O
• InChI: InChI=1S/C32H40BrF3N4O4S/c1-21-14-23(17-25(15-21)32(34,35)36)20-44-31(43)39-18-24(16-22-7-9-26(33)10-8-22)29(41)40-27(6-3-4-11-37)30(42)38(19-28(39)40)12-5-13-45-2/h7-10,14-15,17,24,27-28H,3-6,11-13,16,18-20,37H2,1-2H3/t24-,27-,28+/m0/s1
• InChIKey: VZQHHGVXFJGCDP-SAAIGDAKSA-N
• XLogP: 5.84
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-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 (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59678977) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-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 (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-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 (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CSCCCN1C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@H](Cc3ccc(Br)cc3)C(=O)N2[C@@H](CCCCN)C1=O.

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

The InChIKey is VZQHHGVXFJGCDP-SAAIGDAKSA-N. The full InChI is InChI=1S/C32H40BrF3N4O4S/c1-21-14-23(17-25(15-21)32(34,35)36)20-44-31(43)39-18-24(16-22-7-9-26(33)10-8-22)29(41)40-27(6-3-4-11-37)30(42)38(19-28(39)40)12-5-13-45-2/h7-10,14-15,17,24,27-28H,3-6,11-13,16,18-20,37H2,1-2H3/t24-,27-,28+/m0/s1.

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 713.66 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-6-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-8-(3-methylsulfanylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59678977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).