methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate

C11H13N3O4 — CID 89443941

IUPACmethyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C(C)=O)cn1
InChIInChI=1S/C11H13N3O4/c1-7(15)8-5-13-9(6-12-8)14-10(16)3-4-11(17)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyAVJVSCUGSQBOQY-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.57
Rot. Bonds5

About methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate

methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate (PubChem CID 89443941) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
PubChem CID89443941
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(C(C)=O)cn1
InChIInChI=1S/C11H13N3O4/c1-7(15)8-5-13-9(6-12-8)14-10(16)3-4-11(17)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyAVJVSCUGSQBOQY-UHFFFAOYSA-N
XLogP0.57
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate
CID 89443933
methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
CID 110756659
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)-2-pyridinyl]amino]butanoate
CID 89444199
ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 131735591
methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 90061168
N-(5-bromopyrazin-2-yl)-3-(dimethylamino)propanamide
CID 130934533
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate
CID 123856199
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate (CID 89443941) is methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cnc(C(C)=O)cn1.
What is the InChIKey of methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate?
The InChIKey is AVJVSCUGSQBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7(15)8-5-13-9(6-12-8)14-10(16)3-4-11(17)18-2/h5-6H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate?
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate has a molecular weight of 251.24 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 89443941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).