ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C20H19FN4O5 — CID 25238783

IUPACethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C20H19FN4O5/c1-4-30-19(28)14-9-11(2)22-17-16(14)18(27)25(20(29)24(17)3)10-15(26)23-13-7-5-12(21)6-8-13/h5-9H,4,10H2,1-3H3,(H,23,26)
InChIKeyPEKFDWXFDUFZCL-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.36
Rot. Bonds5

About ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 25238783) has the molecular formula C20H19FN4O5 and a molecular weight of 414.39 g/mol. Its IUPAC name is ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID25238783
Molecular FormulaC20H19FN4O5
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Nameethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C20H19FN4O5/c1-4-30-19(28)14-9-11(2)22-17-16(14)18(27)25(20(29)24(17)3)10-15(26)23-13-7-5-12(21)6-8-13/h5-9H,4,10H2,1-3H3,(H,23,26)
InChIKeyPEKFDWXFDUFZCL-UHFFFAOYSA-N
XLogP1.36
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238552
ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 42582849
N-(4-fluoro-2-methylphenyl)-2-(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 50812799
N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116283
ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238718
methyl 3-(2-anilino-2-oxoethyl)-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250645
methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812800
2-[1,7-dimethyl-2,4-dioxo-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 25238788
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
2-(5-ethoxy-6-ethyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-N-(3-fluorophenyl)acetamide
CID 18567323
methyl 3-[2-(4-acetylanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250558
N-(2-methylphenyl)-2-(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 25238568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 25238783) is ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PEKFDWXFDUFZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5/c1-4-30-19(28)14-9-11(2)22-17-16(14)18(27)25(20(29)24(17)3)10-15(26)23-13-7-5-12(21)6-8-13/h5-9H,4,10H2,1-3H3,(H,23,26).
What are the key properties of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 25238783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).