benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate

C27H23Cl2N3O3 — CID 11060264

IUPACbenzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)c(Cl)nc(NCCc2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C27H23Cl2N3O3/c28-22-13-11-21(12-14-22)24-25(29)31-26(30-16-15-19-7-3-1-4-8-19)27(34)32(24)17-23(33)35-18-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,31)
InChIKeyPZGMKAOHCFMXOY-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.62
Rot. Bonds9

About benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate

benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate (PubChem CID 11060264) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
PubChem CID11060264
Molecular FormulaC27H23Cl2N3O3
Molecular Weight508.41 g/mol
Exact Mass507.11
IUPAC Namebenzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)c(Cl)nc(NCCc2ccccc2)c1=O)OCc1ccccc1
InChIInChI=1S/C27H23Cl2N3O3/c28-22-13-11-21(12-14-22)24-25(29)31-26(30-16-15-19-7-3-1-4-8-19)27(34)32(24)17-23(33)35-18-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,31)
InChIKeyPZGMKAOHCFMXOY-UHFFFAOYSA-N
XLogP5.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 11003513
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-[3,5-dichloro-2-(3-hydroxyphenyl)-6-oxopyrazin-1-yl]acetate
CID 11079983
2-[5-chloro-2-oxo-6-phenyl-3-(propylamino)pyrazin-1-yl]acetic acid
CID 10980192
benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10895027
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470942
2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid
CID 54000224
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate (CID 11060264) is benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate is O=C(Cn1c(-c2ccc(Cl)cc2)c(Cl)nc(NCCc2ccccc2)c1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate?
The InChIKey is PZGMKAOHCFMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c28-22-13-11-21(12-14-22)24-25(29)31-26(30-16-15-19-7-3-1-4-8-19)27(34)32(24)17-23(33)35-18-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,31).
What are the key properties of benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate?
benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate has a molecular weight of 508.41 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 11060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).