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

C34H37F3N4O4 — CID 59679010

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 59679010) has the molecular formula C34H37F3N4O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-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)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 59679010
• Molecular Formula: C34H37F3N4O4
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.28
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: Cc1cc(COC(=O)N2C(Cc3ccccc3)CC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H37F3N4O4/c1-23-15-26(17-27(16-23)34(35,36)37)22-45-33(44)40-28(18-24-9-4-2-5-10-24)19-31(42)41-29(13-8-14-38)32(43)39(21-30(40)41)20-25-11-6-3-7-12-25/h2-7,9-12,15-17,28-30H,8,13-14,18-22,38H2,1H3/t28?,29-,30?/m0/s1
• InChIKey: XJMIHBMVGXUEPZ-GBYJYRDPSA-N
• XLogP: 5.27
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	5.27
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)-6-(3-aminopropyl)-2,8-dibenzyl-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)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 59679010) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-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)-6-(3-aminopropyl)-2,8-dibenzyl-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)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1cc(COC(=O)N2C(Cc3ccccc3)CC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN)cc(C(F)(F)F)c1.

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

The InChIKey is XJMIHBMVGXUEPZ-GBYJYRDPSA-N. The full InChI is InChI=1S/C34H37F3N4O4/c1-23-15-26(17-27(16-23)34(35,36)37)22-45-33(44)40-28(18-24-9-4-2-5-10-24)19-31(42)41-29(13-8-14-38)32(43)39(21-30(40)41)20-25-11-6-3-7-12-25/h2-7,9-12,15-17,28-30H,8,13-14,18-22,38H2,1H3/t28?,29-,30?/m0/s1.

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 622.69 g/mol, XLogP of 5.27, 9 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)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 59679010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).