ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate

C19H19N3O5 — CID 86708392

IUPACethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(OCc3ncccn3)cc2C)OCC1=O
InChIInChI=1S/C19H19N3O5/c1-3-25-19(24)17-15(23)10-27-18(17)22-14-6-5-13(9-12(14)2)26-11-16-20-7-4-8-21-16/h4-9,22H,3,10-11H2,1-2H3
InChIKeyVTHLXOZAJIRHBK-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.15
Rot. Bonds7

About ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate

ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate (PubChem CID 86708392) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate
PubChem CID86708392
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Nameethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(OCc3ncccn3)cc2C)OCC1=O
InChIInChI=1S/C19H19N3O5/c1-3-25-19(24)17-15(23)10-27-18(17)22-14-6-5-13(9-12(14)2)26-11-16-20-7-4-8-21-16/h4-9,22H,3,10-11H2,1-2H3
InChIKeyVTHLXOZAJIRHBK-UHFFFAOYSA-N
XLogP2.15
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chloro-2-methylanilino)-4-oxofuran-3-carboxylate
CID 118194872
ethyl 4-oxo-2-(4-phenylmethoxyanilino)furan-3-carboxylate
CID 139075631
ethyl 2-[2-[2-(dimethylamino)ethoxy]-4-methylanilino]-4-oxofuran-3-carboxylate
CID 86708339
ethyl 4-oxo-2-[[(1R,2S)-2-phenylcyclopropyl]amino]furan-3-carboxylate
CID 70401985
methyl 2-(2-chloroanilino)-4-oxofuran-3-carboxylate
CID 174709737
ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
CID 86708360
1-[3-[2-methyl-4-(pyridin-2-ylmethoxy)anilino]phenyl]-2-(oxetan-3-yl)ethanone
CID 158035478
4-ethoxy-2-methyl-N-(pyridin-2-ylmethyl)aniline
CID 54865375
ethyl pyridine-2-carboxylate
CID 17307
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
CID 70471541
ethyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50764997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate (CID 86708392) is ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(OCc3ncccn3)cc2C)OCC1=O.
What is the InChIKey of ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate?
The InChIKey is VTHLXOZAJIRHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-25-19(24)17-15(23)10-27-18(17)22-14-6-5-13(9-12(14)2)26-11-16-20-7-4-8-21-16/h4-9,22H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate?
ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-(pyrimidin-2-ylmethoxy)anilino]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 86708392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).