dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate

C17H17N3O5 — CID 168569680

IUPACdimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Oc2cncc(C)n2)c1)C(=O)OC
InChIInChI=1S/C17H17N3O5/c1-11-9-18-10-15(19-11)25-13-6-4-5-12(7-13)20-14(17(22)24-3)8-16(21)23-2/h4-10,20H,1-3H3/b14-8+
InChIKeyDIMHINDMBSKRCG-RIYZIHGNSA-N
MW343.34 g/mol
LogP2.22
Rot. Bonds6

About dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate

dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate (PubChem CID 168569680) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
PubChem CID168569680
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Namedimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(Oc2cncc(C)n2)c1)C(=O)OC
InChIInChI=1S/C17H17N3O5/c1-11-9-18-10-15(19-11)25-13-6-4-5-12(7-13)20-14(17(22)24-3)8-16(21)23-2/h4-10,20H,1-3H3/b14-8+
InChIKeyDIMHINDMBSKRCG-RIYZIHGNSA-N
XLogP2.22
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-[(2-carbamoyl-4-pyridinyl)oxy]anilino]but-2-enedioate
CID 168567103
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
CID 168568043
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
2-(3-ethylphenoxy)-6-methylpyrazine
CID 126676392
N-[3-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89235902

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate (CID 168569680) is dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(Oc2cncc(C)n2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate?
The InChIKey is DIMHINDMBSKRCG-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-9-18-10-15(19-11)25-13-6-4-5-12(7-13)20-14(17(22)24-3)8-16(21)23-2/h4-10,20H,1-3H3/b14-8+.
What are the key properties of dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate?
dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate has a molecular weight of 343.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate is sourced from PubChem (CID 168569680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).