N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

C23H30F3N7O5 — CID 22179386

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)cc3)c2=O)CO1
InChIInChI=1S/C21H29N7O3.C2HF3O2/c1-14-3-5-16(6-4-14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17;3-2(4,5)1(6)7/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29);(H,6,7)
InChIKeyQSEDJGXDCQLJNM-UHFFFAOYSA-N
MW541.53 g/mol
LogP1.16
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 22179386) has the molecular formula C23H30F3N7O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID22179386
Molecular FormulaC23H30F3N7O5
Molecular Weight541.53 g/mol
Exact Mass541.23
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)cc3)c2=O)CO1
InChIInChI=1S/C21H29N7O3.C2HF3O2/c1-14-3-5-16(6-4-14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17;3-2(4,5)1(6)7/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29);(H,6,7)
InChIKeyQSEDJGXDCQLJNM-UHFFFAOYSA-N
XLogP1.16
TPSA175.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 22179386) is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)cc3)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QSEDJGXDCQLJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3.C2HF3O2/c1-14-3-5-16(6-4-14)7-9-24-19-20(30)27(15(2)11-25-19)12-18(29)26-17-8-10-28(21(22)23)31-13-17;3-2(4,5)1(6)7/h3-6,11,17H,7-10,12-13H2,1-2H3,(H3,22,23)(H,24,25)(H,26,29);(H,6,7).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.53 g/mol, XLogP of 1.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).