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

C20H18F2N4O5 — CID 25238552

IUPACethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2C
InChIInChI=1S/C20H18F2N4O5/c1-4-31-19(29)12-7-10(2)23-17-16(12)18(28)26(20(30)25(17)3)9-15(27)24-14-8-11(21)5-6-13(14)22/h5-8H,4,9H2,1-3H3,(H,24,27)
InChIKeyMXGAASFFXKPMCF-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.50
Rot. Bonds5

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

ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 25238552) has the molecular formula C20H18F2N4O5 and a molecular weight of 432.38 g/mol. Its IUPAC name is ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID25238552
Molecular FormulaC20H18F2N4O5
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Nameethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2C
InChIInChI=1S/C20H18F2N4O5/c1-4-31-19(29)12-7-10(2)23-17-16(12)18(28)26(20(30)25(17)3)9-15(27)24-14-8-11(21)5-6-13(14)22/h5-8H,4,9H2,1-3H3,(H,24,27)
InChIKeyMXGAASFFXKPMCF-UHFFFAOYSA-N
XLogP1.50
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238783
N-(4-fluoro-2-methylphenyl)-2-(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 50812799
ethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940896
methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250660
ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 42582849
N-(2-methylphenyl)-2-(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 25238568
ethyl 2-[[2-(6-ethyl-5-methoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 41157839
methyl 1,7-dimethyl-2,4-dioxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812800
ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238718
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
2-[1,7-dimethyl-2,4-dioxo-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 25287373
methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238738

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 25238552) is ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2C.
What is the InChIKey of ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is MXGAASFFXKPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O5/c1-4-31-19(29)12-7-10(2)23-17-16(12)18(28)26(20(30)25(17)3)9-15(27)24-14-8-11(21)5-6-13(14)22/h5-8H,4,9H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 432.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 25238552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).