ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C23H18FN3O4 — CID 2473907

IUPACethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H18FN3O4/c1-2-31-22(29)17-12-18(15-8-10-16(24)11-9-15)25-20-19(17)21(28)26-23(30)27(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,26,28,30)
InChIKeyXJVHJJCZHWADKK-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.12
Rot. Bonds5

About ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2473907) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2473907
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Nameethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H18FN3O4/c1-2-31-22(29)17-12-18(15-8-10-16(24)11-9-15)25-20-19(17)21(28)26-23(30)27(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,26,28,30)
InChIKeyXJVHJJCZHWADKK-UHFFFAOYSA-N
XLogP3.12
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 2473907) is ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is XJVHJJCZHWADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-2-31-22(29)17-12-18(15-8-10-16(24)11-9-15)25-20-19(17)21(28)26-23(30)27(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,26,28,30).
What are the key properties of ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 419.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2473907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).