benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate

C21H20ClN3O3 — CID 11143781

IUPACbenzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
SMILESCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-23-20-21(27)25(13-17(26)28-14-15-9-5-3-6-10-15)18(19(22)24-20)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)
InChIKeyBJBKHGLXJAQOCQ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.74
Rot. Bonds7

About benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate

benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate (PubChem CID 11143781) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
PubChem CID11143781
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namebenzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
SMILESCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C21H20ClN3O3/c1-2-23-20-21(27)25(13-17(26)28-14-15-9-5-3-6-10-15)18(19(22)24-20)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24)
InChIKeyBJBKHGLXJAQOCQ-UHFFFAOYSA-N
XLogP3.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10895027
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
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-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10983695
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
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470849
benzyl 2-[3-chloro-2-methyl-5-[[(3S)-morpholin-3-yl]methylamino]-6-oxopyrazin-1-yl]acetate
CID 59900608

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate (CID 11143781) is benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate is CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate?
The InChIKey is BJBKHGLXJAQOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-23-20-21(27)25(13-17(26)28-14-15-9-5-3-6-10-15)18(19(22)24-20)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,24).
What are the key properties of benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate?
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate has a molecular weight of 397.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate is sourced from PubChem (CID 11143781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).