ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate

C8H9IN2O4 — CID 68938154

IUPACethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]cc(I)c1=O
InChIInChI=1S/C8H9IN2O4/c1-2-15-6(12)4-11-7(13)5(9)3-10-8(11)14/h3H,2,4H2,1H3,(H,10,14)
InChIKeyLPOGGZSGRIBDFK-UHFFFAOYSA-N
MW324.07 g/mol
LogP-0.30
Rot. Bonds3

About ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate

ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate (PubChem CID 68938154) has the molecular formula C8H9IN2O4 and a molecular weight of 324.07 g/mol. Its IUPAC name is ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate
PubChem CID68938154
Molecular FormulaC8H9IN2O4
Molecular Weight324.07 g/mol
Exact Mass323.96
IUPAC Nameethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCCOC(=O)Cn1c(=O)[nH]cc(I)c1=O
InChIInChI=1S/C8H9IN2O4/c1-2-15-6(12)4-11-7(13)5(9)3-10-8(11)14/h3H,2,4H2,1H3,(H,10,14)
InChIKeyLPOGGZSGRIBDFK-UHFFFAOYSA-N
XLogP-0.30
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]ethyl acetate
CID 15954383
Ethyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 746586
Ethyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 565853
ethyl (2-hydroxy-5-iodo-4-oxopyrimidin-1(4H)-yl)acetate
CID 745125
1(2H)-Pyrimidineacetic acid, 3,4-dihydro-2,4-dioxo-5-fluoro-, pentyl ester
CID 3075295
ethyl 2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 14118332
Methyl 5-iodouracil-1-acetate
CID 15851016
Methyl 2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetate
CID 12370692
Ethyl 2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetate
CID 745329
Methyl 2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 101652514
5-Iodo-1-(2-morpholin-4-yl-2-oxoethyl)pyrimidine-2,4-dione
CID 1448036
3-Methoxycarbonylmethyl-5-fluorouracil
CID 13061640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate (CID 68938154) is ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate is CCOC(=O)Cn1c(=O)[nH]cc(I)c1=O.
What is the InChIKey of ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The InChIKey is LPOGGZSGRIBDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O4/c1-2-15-6(12)4-11-7(13)5(9)3-10-8(11)14/h3H,2,4H2,1H3,(H,10,14).
What are the key properties of ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate has a molecular weight of 324.07 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-2,4-dioxo-1H-pyrimidin-3-yl)acetate is sourced from PubChem (CID 68938154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).