benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate

C20H17Cl2N3O3 — CID 10895027

IUPACbenzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
SMILESCNc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-23-15-9-5-8-14(10-15)17-18(21)24-19(22)20(27)25(17)11-16(26)28-12-13-6-3-2-4-7-13/h2-10,23H,11-12H2,1H3
InChIKeyWSBFCSCUSVRXNI-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.00
Rot. Bonds6

About benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate

benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate (PubChem CID 10895027) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
PubChem CID10895027
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Namebenzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
SMILESCNc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-23-15-9-5-8-14(10-15)17-18(21)24-19(22)20(27)25(17)11-16(26)28-12-13-6-3-2-4-7-13/h2-10,23H,11-12H2,1H3
InChIKeyWSBFCSCUSVRXNI-UHFFFAOYSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10983695
benzyl 2-[3,5-dichloro-2-(3-hydroxyphenyl)-6-oxopyrazin-1-yl]acetate
CID 11079983
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
N-[[4-(1-aminoethenyl)phenyl]methyl]-2-[3-chloro-2-[3-(methylamino)phenyl]-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetamide
CID 142097181
benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470849
benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470942
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate (CID 10895027) is benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate is CNc1cccc(-c2c(Cl)nc(Cl)c(=O)n2CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate?
The InChIKey is WSBFCSCUSVRXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-23-15-9-5-8-14(10-15)17-18(21)24-19(22)20(27)25(17)11-16(26)28-12-13-6-3-2-4-7-13/h2-10,23H,11-12H2,1H3.
What are the key properties of benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate?
benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate has a molecular weight of 418.28 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 10895027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).