ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate

C12H14IN3O5 — CID 11835214

IUPACethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20)
InChIKeyRDWUEDLTTMOXHA-UHFFFAOYSA-N
MW407.16 g/mol
LogP-0.17
Rot. Bonds4

About ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate

ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate (PubChem CID 11835214) has the molecular formula C12H14IN3O5 and a molecular weight of 407.16 g/mol. Its IUPAC name is ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
PubChem CID11835214
Molecular FormulaC12H14IN3O5
Molecular Weight407.16 g/mol
Exact Mass407.00
IUPAC Nameethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20)
InChIKeyRDWUEDLTTMOXHA-UHFFFAOYSA-N
XLogP-0.17
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl (2-hydroxy-5-iodo-4-oxopyrimidin-1(4H)-yl)acetate
CID 745125
ethyl (2S)-2-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-2-(2-oxopyrrolidin-1-yl)acetate
CID 95987859
methyl (2R,3S,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate
CID 101456618
methyl (2R,3R,4S)-4-acetyloxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-iodopyrrolidine-1-carboxylate
CID 50923757
2-[3-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-oxopyrrolidin-1-yl]ethyl acetate
CID 289641
methyl (2R,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 46899509
methyl (2S,4R)-4-acetyloxy-2-(5-iodo-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 46899510
ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 68938154
ethyl (2R)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
CID 1049779
ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
CID 7038294
ethyl (2R)-2-[3-[(1S)-2-ethoxy-2-oxo-1-(2-oxopyrrolidin-1-yl)ethyl]-5-iodo-2,4-dioxopyrimidin-1-yl]-2-(2-oxopyrrolidin-1-yl)acetate
CID 9511628
ethyl (2S)-2-[3-[(1S)-2-ethoxy-2-oxo-1-(2-oxopyrrolidin-1-yl)ethyl]-5-iodo-2,4-dioxopyrimidin-1-yl]-2-(2-oxopyrrolidin-1-yl)acetate
CID 9511629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate (CID 11835214) is ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate is CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The InChIKey is RDWUEDLTTMOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20).
What are the key properties of ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate has a molecular weight of 407.16 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 11835214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).