[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate

C16H15FIN3O5 — CID 25109799

IUPAC[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H15FIN3O5/c1-8(22)26-7-12(23)13-14(20(2)16(25)21(3)15(13)24)19-11-5-4-9(18)6-10(11)17/h4-6,19H,7H2,1-3H3
InChIKeyFAJCORYSVOOONY-UHFFFAOYSA-N
MW475.21 g/mol
LogP1.32
Rot. Bonds5

About [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate

[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate (PubChem CID 25109799) has the molecular formula C16H15FIN3O5 and a molecular weight of 475.21 g/mol. Its IUPAC name is [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
PubChem CID25109799
Molecular FormulaC16H15FIN3O5
Molecular Weight475.21 g/mol
Exact Mass475.00
IUPAC Name[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H15FIN3O5/c1-8(22)26-7-12(23)13-14(20(2)16(25)21(3)15(13)24)19-11-5-4-9(18)6-10(11)17/h4-6,19H,7H2,1-3H3
InChIKeyFAJCORYSVOOONY-UHFFFAOYSA-N
XLogP1.32
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 67523092
6-(2-fluoro-4-iodoanilino)-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25109796
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
4-[(2-fluoro-4-iodoanilino)methoxy]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 91604554
6-(2-fluoro-4-iodoanilino)-5-(4-hydroxy-1,2-oxazolidine-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
CID 25108959
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 25109868
2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
6-(2-fluoro-4-iodoanilino)-N-(2-methoxyethoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 86712551
N-[(2R)-2,3-dihydroxypropoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide;N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-fluoro-4-iodoanilino)-1-(fluoromethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 159116067
1-[4-(1-aminoethenyl)-5-(2-fluoro-4-iodoanilino)-1-methylpyrrol-2-yl]-2-hydroxyethanone
CID 89129472

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate (CID 25109799) is [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1c(Nc2ccc(I)cc2F)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate?
The InChIKey is FAJCORYSVOOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN3O5/c1-8(22)26-7-12(23)13-14(20(2)16(25)21(3)15(13)24)19-11-5-4-9(18)6-10(11)17/h4-6,19H,7H2,1-3H3.
What are the key properties of [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate?
[2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate has a molecular weight of 475.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 25109799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).