ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate

C17H17N3O5 — CID 118064902

IUPACethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C3CCC(=O)N3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-2-25-16(23)12-9-20(17(24)19-15(12)22)11-5-3-10(4-6-11)13-7-8-14(21)18-13/h3-6,9,13H,2,7-8H2,1H3,(H,18,21)(H,19,22,24)
InChIKeyGNBZJEQIZZBTOY-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.65
Rot. Bonds4

About ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate

ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 118064902) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID118064902
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Nameethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C3CCC(=O)N3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-2-25-16(23)12-9-20(17(24)19-15(12)22)11-5-3-10(4-6-11)13-7-8-14(21)18-13/h3-6,9,13H,2,7-8H2,1H3,(H,18,21)(H,19,22,24)
InChIKeyGNBZJEQIZZBTOY-UHFFFAOYSA-N
XLogP0.65
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate (CID 118064902) is ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(C3CCC(=O)N3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is GNBZJEQIZZBTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-25-16(23)12-9-20(17(24)19-15(12)22)11-5-3-10(4-6-11)13-7-8-14(21)18-13/h3-6,9,13H,2,7-8H2,1H3,(H,18,21)(H,19,22,24).
What are the key properties of ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118064902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).