N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

C28H27ClN6O2 — CID 11092493

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36)
InChIKeyDWXVAXFBBBGUFA-UHFFFAOYSA-N
MW515.02 g/mol
LogP3.82
Rot. Bonds10

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 11092493) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID11092493
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36)
InChIKeyDWXVAXFBBBGUFA-UHFFFAOYSA-N
XLogP3.82
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 11092493) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is DWXVAXFBBBGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 515.02 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 11092493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).