N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

C20H26F3N7O5 — CID 18671913

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O3.C2HF3O2/c1-13-11-23-16(22-8-7-14-5-3-2-4-6-14)17(27)25(13)12-15(26)21-9-10-28-24-18(19)20;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3,(H,21,26)(H,22,23)(H4,19,20,24);(H,6,7)
InChIKeyOSVXTKIYRJEDGP-UHFFFAOYSA-N
MW501.47 g/mol
LogP0.16
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18671913) has the molecular formula C20H26F3N7O5 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID18671913
Molecular FormulaC20H26F3N7O5
Molecular Weight501.47 g/mol
Exact Mass501.19
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O3.C2HF3O2/c1-13-11-23-16(22-8-7-14-5-3-2-4-6-14)17(27)25(13)12-15(26)21-9-10-28-24-18(19)20;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3,(H,21,26)(H,22,23)(H4,19,20,24);(H,6,7)
InChIKeyOSVXTKIYRJEDGP-UHFFFAOYSA-N
XLogP0.16
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 18671913) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSVXTKIYRJEDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3.C2HF3O2/c1-13-11-23-16(22-8-7-14-5-3-2-4-6-14)17(27)25(13)12-15(26)21-9-10-28-24-18(19)20;3-2(4,5)1(6)7/h2-6,11H,7-10,12H2,1H3,(H,21,26)(H,22,23)(H4,19,20,24);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.47 g/mol, XLogP of 0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18671913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).