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

C21H28F3N7O5 — CID 18671909

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNc1ncc(C)n(CC(=O)NCCON=C(N)N)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O3.C2HF3O2/c1-13-5-3-4-6-15(13)7-8-23-17-18(28)26(14(2)11-24-17)12-16(27)22-9-10-29-25-19(20)21;3-2(4,5)1(6)7/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7)
InChIKeyHFAVIGMEDTXTNX-UHFFFAOYSA-N
MW515.49 g/mol
LogP0.47
Rot. Bonds10

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18671909) has the molecular formula C21H28F3N7O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID18671909
Molecular FormulaC21H28F3N7O5
Molecular Weight515.49 g/mol
Exact Mass515.21
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CCNc1ncc(C)n(CC(=O)NCCON=C(N)N)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O3.C2HF3O2/c1-13-5-3-4-6-15(13)7-8-23-17-18(28)26(14(2)11-24-17)12-16(27)22-9-10-29-25-19(20)21;3-2(4,5)1(6)7/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7)
InChIKeyHFAVIGMEDTXTNX-UHFFFAOYSA-N
XLogP0.47
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 50.47
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-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 18671909) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-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-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CCNc1ncc(C)n(CC(=O)NCCON=C(N)N)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HFAVIGMEDTXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O3.C2HF3O2/c1-13-5-3-4-6-15(13)7-8-23-17-18(28)26(14(2)11-24-17)12-16(27)22-9-10-29-25-19(20)21;3-2(4,5)1(6)7/h3-6,11H,7-10,12H2,1-2H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.49 g/mol, XLogP of 0.47, 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-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18671909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).