N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

C22H30F3N7O5 — CID 87990161

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCC(C)(C)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N7O3.C2HF3O2/c1-14-11-24-17(25-13-20(2,3)15-7-5-4-6-8-15)18(29)27(14)12-16(28)23-9-10-30-26-19(21)22;3-2(4,5)1(6)7/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,28)(H,24,25)(H4,21,22,26);(H,6,7)
InChIKeyGGNYTTJVPZPHGE-UHFFFAOYSA-N
MW529.52 g/mol
LogP0.90
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87990161) has the molecular formula C22H30F3N7O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87990161
Molecular FormulaC22H30F3N7O5
Molecular Weight529.52 g/mol
Exact Mass529.23
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NCC(C)(C)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N7O3.C2HF3O2/c1-14-11-24-17(25-13-20(2,3)15-7-5-4-6-8-15)18(29)27(14)12-16(28)23-9-10-30-26-19(21)22;3-2(4,5)1(6)7/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,28)(H,24,25)(H4,21,22,26);(H,6,7)
InChIKeyGGNYTTJVPZPHGE-UHFFFAOYSA-N
XLogP0.90
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 50.90
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-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 87990161) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1cnc(NCC(C)(C)c2ccccc2)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-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGNYTTJVPZPHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3.C2HF3O2/c1-14-11-24-17(25-13-20(2,3)15-7-5-4-6-8-15)18(29)27(14)12-16(28)23-9-10-30-26-19(21)22;3-2(4,5)1(6)7/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,28)(H,24,25)(H4,21,22,26);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 0.90, 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-3-[(2-methyl-2-phenylpropyl)amino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87990161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).