N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide

C21H26F3N7O3 — CID 10206115

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C(F)(F)F)cc3)c2=O)CO1
InChIInChI=1S/C21H26F3N7O3/c1-13-10-28-18(27-8-6-14-2-4-15(5-3-14)21(22,23)24)19(33)30(13)11-17(32)29-16-7-9-31(20(25)26)34-12-16/h2-5,10,16H,6-9,11-12H2,1H3,(H3,25,26)(H,27,28)(H,29,32)
InChIKeyWYTUJKNJRAGUPK-UHFFFAOYSA-N
MW481.48 g/mol
LogP1.24
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide (PubChem CID 10206115) has the molecular formula C21H26F3N7O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
PubChem CID10206115
Molecular FormulaC21H26F3N7O3
Molecular Weight481.48 g/mol
Exact Mass481.20
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C(F)(F)F)cc3)c2=O)CO1
InChIInChI=1S/C21H26F3N7O3/c1-13-10-28-18(27-8-6-14-2-4-15(5-3-14)21(22,23)24)19(33)30(13)11-17(32)29-16-7-9-31(20(25)26)34-12-16/h2-5,10,16H,6-9,11-12H2,1H3,(H3,25,26)(H,27,28)(H,29,32)
InChIKeyWYTUJKNJRAGUPK-UHFFFAOYSA-N
XLogP1.24
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide (CID 10206115) is N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C(F)(F)F)cc3)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
The InChIKey is WYTUJKNJRAGUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O3/c1-13-10-28-18(27-8-6-14-2-4-15(5-3-14)21(22,23)24)19(33)30(13)11-17(32)29-16-7-9-31(20(25)26)34-12-16/h2-5,10,16H,6-9,11-12H2,1H3,(H3,25,26)(H,27,28)(H,29,32).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide has a molecular weight of 481.48 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide is sourced from PubChem (CID 10206115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).