ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C22H22N4O5 — CID 42582849

IUPACethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1)c(=O)n2C
InChIInChI=1S/C22H22N4O5/c1-3-31-21(29)15-11-16(13-9-10-13)24-19-18(15)20(28)26(22(30)25(19)2)12-17(27)23-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,23,27)
InChIKeyOXSVIUHSVGKTPZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.79
Rot. Bonds6

About ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 42582849) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID42582849
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1)c(=O)n2C
InChIInChI=1S/C22H22N4O5/c1-3-31-21(29)15-11-16(13-9-10-13)24-19-18(15)20(28)26(22(30)25(19)2)12-17(27)23-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,23,27)
InChIKeyOXSVIUHSVGKTPZ-UHFFFAOYSA-N
XLogP1.79
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 42582849) is ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1)c(=O)n2C.
What is the InChIKey of ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OXSVIUHSVGKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-31-21(29)15-11-16(13-9-10-13)24-19-18(15)20(28)26(22(30)25(19)2)12-17(27)23-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,23,27).
What are the key properties of ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 42582849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).