N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C24H31F6N7O7 — CID 45104028

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 45104028) has the molecular formula C24H31F6N7O7 and a molecular weight of 643.54 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 45104028
• Molecular Formula: C24H31F6N7O7
• Molecular Weight: 643.54 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N7O3.2C2HF3O2/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22;2*3-2(4,5)1(6)7/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26);2*(H,6,7)
• InChIKey: WMHBTWKRXAOIIC-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 224.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.54
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 45104028) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WMHBTWKRXAOIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3.2C2HF3O2/c1-3-15-4-6-16(7-5-15)8-9-24-18-19(29)27(14(2)12-25-18)13-17(28)23-10-11-30-26-20(21)22;2*3-2(4,5)1(6)7/h4-7,12H,3,8-11,13H2,1-2H3,(H,23,28)(H,24,25)(H4,21,22,26);2*(H,6,7).

What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.54 g/mol, XLogP of 1.36, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45104028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).