2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide

C20H27F2N7O3 — CID 89292567

IUPAC2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide
SMILESC/N=C(\NC)NOCCNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C20H27F2N7O3/c1-14-11-26-17(27-13-20(21,22)15-7-5-4-6-8-15)18(31)29(14)12-16(30)25-9-10-32-28-19(23-2)24-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,25,30)(H,26,27)(H2,23,24,28)
InChIKeyQKAJVBLMDSPNON-UHFFFAOYSA-N
MW451.48 g/mol
LogP0.60
Rot. Bonds10

About 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide

2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide (PubChem CID 89292567) has the molecular formula C20H27F2N7O3 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide
PubChem CID89292567
Molecular FormulaC20H27F2N7O3
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Name2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide
SMILESC/N=C(\NC)NOCCNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIInChI=1S/C20H27F2N7O3/c1-14-11-26-17(27-13-20(21,22)15-7-5-4-6-8-15)18(31)29(14)12-16(30)25-9-10-32-28-19(23-2)24-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,25,30)(H,26,27)(H2,23,24,28)
InChIKeyQKAJVBLMDSPNON-UHFFFAOYSA-N
XLogP0.60
TPSA121.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

Rwj-671818
CID 9866964
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[5-indanyl]ethylamino)pyrazinone
CID 9823849
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2,2-diphenylethylamino)pyrazinone
CID 9890583
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2-(1-naphthalene)ethyl]aminopyrazinone
CID 9954757
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[2,4-difluorophenyl]ethylamino)pyrazinone
CID 18671884
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[3,4-difluorophenyl]ethylamino)pyrazinone
CID 18671904
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(4-fluorophenethylamino)pyrazinone
CID 18671915
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(4-ethylphenethylamino)pyrazinone
CID 18671918
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[4-trifluoromethylphenyl]ethylamino)pyrazinone
CID 18671920
N-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
CID 10135437
N-((4R,5S)-2-Amino-4-methyl-1,4,5,6-tetrahydro-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272594
N-(((trans)-4-aminocyclohexyl)methyl)-2-(6-methyl-2-oxo-3-(phenethylamino)pyrazin-1(2H)-yl)acetamide
CID 44406385

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide?
The IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide (CID 89292567) is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide.
What is the SMILES notation for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide?
The canonical SMILES for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide is C/N=C(\NC)NOCCNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O.
What is the InChIKey of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide?
The InChIKey is QKAJVBLMDSPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7O3/c1-14-11-26-17(27-13-20(21,22)15-7-5-4-6-8-15)18(31)29(14)12-16(30)25-9-10-32-28-19(23-2)24-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,25,30)(H,26,27)(H2,23,24,28).
What are the key properties of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide?
2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide has a molecular weight of 451.48 g/mol, XLogP of 0.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]oxyethyl]acetamide is sourced from PubChem (CID 89292567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).