dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate

C18H19N3O6 — CID 168570535

IUPACdimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc(OC)cc(OC)n2)c1)C(=O)OC
InChIInChI=1S/C18H19N3O6/c1-24-14-10-15(25-2)21-17(20-14)11-6-5-7-12(8-11)19-13(18(23)27-4)9-16(22)26-3/h5-10,19H,1-4H3/b13-9+
InChIKeyJNGHQQRATNFADJ-UKTHLTGXSA-N
MW373.37 g/mol
LogP1.80
Rot. Bonds7

About dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate (PubChem CID 168570535) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
PubChem CID168570535
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namedimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(-c2nc(OC)cc(OC)n2)c1)C(=O)OC
InChIInChI=1S/C18H19N3O6/c1-24-14-10-15(25-2)21-17(20-14)11-6-5-7-12(8-11)19-13(18(23)27-4)9-16(22)26-3/h5-10,19H,1-4H3/b13-9+
InChIKeyJNGHQQRATNFADJ-UKTHLTGXSA-N
XLogP1.80
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-phenylbenzamide
CID 5018775
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
dimethyl (E)-2-[3-(6-chloroimidazo[1,2-a]pyridin-2-yl)anilino]but-2-enedioate
CID 168567257
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
CID 168569680
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate (CID 168570535) is dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(-c2nc(OC)cc(OC)n2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate?
The InChIKey is JNGHQQRATNFADJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-24-14-10-15(25-2)21-17(20-14)11-6-5-7-12(8-11)19-13(18(23)27-4)9-16(22)26-3/h5-10,19H,1-4H3/b13-9+.
What are the key properties of dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate has a molecular weight of 373.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168570535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).