ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate

C18H17N3O4 — CID 20879673

IUPACethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21
InChIInChI=1S/C18H17N3O4/c1-2-25-15(22)12-20-16-14(9-6-10-19-16)17(23)21(18(20)24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3
InChIKeyYYERGGIQDMFFDB-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate

ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate (PubChem CID 20879673) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate
PubChem CID20879673
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21
InChIInChI=1S/C18H17N3O4/c1-2-25-15(22)12-20-16-14(9-6-10-19-16)17(23)21(18(20)24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3
InChIKeyYYERGGIQDMFFDB-UHFFFAOYSA-N
XLogP1.17
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
CID 714698
6-Morpholinonicotinamide
CID 260349
ethyl [3-(4-methylbenzyl)-2,4-dioxo-3,4-dihydropyrido[2,3-d]pyrimidin-1(2H)-yl]acetate
CID 6620016
3-[3-(4-Methylbenzyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl]propanoic acid
CID 23602530
3,6-Dibenzyl-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10066905
3-Benzyl-5-(4-fluorophenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10451222
3-Benzyl-5-(2-fluorophenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 44371024
3-Benzyl-1-methyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 44371184
N-(oxetan-3-yl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzamide
CID 162644356
3-(2-methoxyethyl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
CID 3244420
3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid phenethyl-amide
CID 647867
4-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid phenethyl-amide
CID 651259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate (CID 20879673) is ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate is CCOC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21.
What is the InChIKey of ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate?
The InChIKey is YYERGGIQDMFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-15(22)12-20-16-14(9-6-10-19-16)17(23)21(18(20)24)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate?
ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate has a molecular weight of 339.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)acetate is sourced from PubChem (CID 20879673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).