2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid

C20H25ClF3N7O5 — CID 18671939

IUPAC2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClN7O3.C2HF3O2/c1-12-15(19)24-16(23-8-7-13-5-3-2-4-6-13)17(28)26(12)11-14(27)22-9-10-29-25-18(20)21;3-2(4,5)1(6)7/h2-6H,7-11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7)
InChIKeyLQVPRYMKEQKDDK-UHFFFAOYSA-N
MW535.91 g/mol
LogP0.81
Rot. Bonds10

About 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid

2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 18671939) has the molecular formula C20H25ClF3N7O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID18671939
Molecular FormulaC20H25ClF3N7O5
Molecular Weight535.91 g/mol
Exact Mass535.16
IUPAC Name2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClN7O3.C2HF3O2/c1-12-15(19)24-16(23-8-7-13-5-3-2-4-6-13)17(28)26(12)11-14(27)22-9-10-29-25-18(20)21;3-2(4,5)1(6)7/h2-6H,7-11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7)
InChIKeyLQVPRYMKEQKDDK-UHFFFAOYSA-N
XLogP0.81
TPSA186.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.91
LogP ≤ 50.81
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 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid (CID 18671939) is 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LQVPRYMKEQKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O3.C2HF3O2/c1-12-15(19)24-16(23-8-7-13-5-3-2-4-6-13)17(28)26(12)11-14(27)22-9-10-29-25-18(20)21;3-2(4,5)1(6)7/h2-6H,7-11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25);(H,6,7).
What are the key properties of 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid?
2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.91 g/mol, XLogP of 0.81, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18671939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).