(6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C83H100F9N19O9 — CID 90732142

About (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 90732142) has the molecular formula C83H100F9N19O9 and a molecular weight of 1678.82 g/mol. Its IUPAC name is (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
• PubChem CID: 90732142
• Molecular Formula: C83H100F9N19O9
• Molecular Weight: 1678.82 g/mol
• Exact Mass: 1677.78
• IUPAC Name: (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
• SMILES: Cc1cc(CNC(=O)N2CCC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN)cc(C(F)(F)F)c1.Cc1cc(CNC(=O)N2CCC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN=C(N)N)cc(C(F)(F)F)c1.Cc1cc(CNC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN=C(N)N)cc(C(F)(F)F)c1
• InChI: InChI=1S/2C28H34F3N7O3.C27H32F3N5O3/c2*1-18-12-20(14-21(13-18)28(29,30)31)15-35-27(41)37-11-9-24(39)38-22(8-5-10-34-26(32)33)25(40)36(17-23(37)38)16-19-6-3-2-4-7-19;1-18-12-20(14-21(13-18)27(28,29)30)15-32-26(38)34-11-9-24(36)35-22(8-5-10-31)25(37)33(17-23(34)35)16-19-6-3-2-4-7-19/h2*2-4,6-7,12-14,22-23H,5,8-11,15-17H2,1H3,(H,35,41)(H4,32,33,34);2-4,6-7,12-14,22-23H,5,8-11,15-17,31H2,1H3,(H,32,38)/t22-,23?;22-,23+;22-,23?/m000/s1
• InChIKey: JFJBAIQOECMQBR-DHYQCXGTSA-N
• XLogP: 8.33
• TPSA: 373.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.82
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 90732142) is (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is Cc1cc(CNC(=O)N2CCC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN)cc(C(F)(F)F)c1.Cc1cc(CNC(=O)N2CCC(=O)N3C2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN=C(N)N)cc(C(F)(F)F)c1.Cc1cc(CNC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CCCN=C(N)N)cc(C(F)(F)F)c1.

What is the InChIKey of (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The InChIKey is JFJBAIQOECMQBR-DHYQCXGTSA-N. The full InChI is InChI=1S/2C28H34F3N7O3.C27H32F3N5O3/c2*1-18-12-20(14-21(13-18)28(29,30)31)15-35-27(41)37-11-9-24(39)38-22(8-5-10-34-26(32)33)25(40)36(17-23(37)38)16-19-6-3-2-4-7-19;1-18-12-20(14-21(13-18)27(28,29)30)15-32-26(38)34-11-9-24(36)35-22(8-5-10-31)25(37)33(17-23(34)35)16-19-6-3-2-4-7-19/h2*2-4,6-7,12-14,22-23H,5,8-11,15-17H2,1H3,(H,35,41)(H4,32,33,34);2-4,6-7,12-14,22-23H,5,8-11,15-17,31H2,1H3,(H,32,38)/t22-,23?;22-,23+;22-,23?/m000/s1.

What are the key properties of (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

(6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 1678.82 g/mol, XLogP of 8.33, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 90732142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).