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

C22H22ClN3O3 — CID 57241169

IUPACbenzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC(C)c2ccccc2)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-15(18-11-7-4-8-12-18)24-21-22(28)26(16(2)20(23)25-21)13-19(27)29-14-17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)
InChIKeyBZGUDIUMPHSRCN-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.12
Rot. Bonds7

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

benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate (PubChem CID 57241169) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
PubChem CID57241169
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Namebenzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC(C)c2ccccc2)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H22ClN3O3/c1-15(18-11-7-4-8-12-18)24-21-22(28)26(16(2)20(23)25-21)13-19(27)29-14-17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)
InChIKeyBZGUDIUMPHSRCN-UHFFFAOYSA-N
XLogP4.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
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benzyl 2-[3-chloro-2-methyl-5-[[(3S)-morpholin-3-yl]methylamino]-6-oxopyrazin-1-yl]acetate
CID 59900608
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
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benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
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1-(4-benzyl-6-chloro-5-methyl-3-oxopyrazin-2-yl)-3-methylurea
CID 122212444
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
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate (CID 57241169) is benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate is Cc1c(Cl)nc(NC(C)c2ccccc2)c(=O)n1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate?
The InChIKey is BZGUDIUMPHSRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(18-11-7-4-8-12-18)24-21-22(28)26(16(2)20(23)25-21)13-19(27)29-14-17-9-5-3-6-10-17/h3-12,15H,13-14H2,1-2H3,(H,24,25).
What are the key properties of benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate?
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate has a molecular weight of 411.89 g/mol, XLogP of 4.12, 7 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-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 57241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).