5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H11FI2N2O4 — CID 91462837

IUPAC5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1C(I)=CI
InChIInChI=1S/C11H11FI2N2O4/c12-6-1-9(20-8(6)4-17)16-3-5(7(14)2-13)10(18)15-11(16)19/h2-3,6,8-9,17H,1,4H2,(H,15,18,19)
InChIKeyJSMDYBKXGQSQFR-UHFFFAOYSA-N
MW508.03 g/mol
LogP1.32
Rot. Bonds3

About 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91462837) has the molecular formula C11H11FI2N2O4 and a molecular weight of 508.03 g/mol. Its IUPAC name is 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91462837
Molecular FormulaC11H11FI2N2O4
Molecular Weight508.03 g/mol
Exact Mass507.88
IUPAC Name5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1C(I)=CI
InChIInChI=1S/C11H11FI2N2O4/c12-6-1-9(20-8(6)4-17)16-3-5(7(14)2-13)10(18)15-11(16)19/h2-3,6,8-9,17H,1,4H2,(H,15,18,19)
InChIKeyJSMDYBKXGQSQFR-UHFFFAOYSA-N
XLogP1.32
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.03
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
5-amino-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57310202
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
5-(ethoxymethyl)-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67942314
5-[(E)-1-chloroprop-1-en-2-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6479140
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-tributylstannylpyrimidine-2,4-dione
CID 121487478
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-methylprop-2-enoyl)pyrimidine-2,4-dione
CID 67939748
1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174066539

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 91462837) is 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1C(I)=CI.
What is the InChIKey of 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JSMDYBKXGQSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FI2N2O4/c12-6-1-9(20-8(6)4-17)16-3-5(7(14)2-13)10(18)15-11(16)19/h2-3,6,8-9,17H,1,4H2,(H,15,18,19).
What are the key properties of 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 508.03 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-diiodoethenyl)-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).