3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid

C13H10FIN2O3 — CID 136972220

IUPAC3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H10FIN2O3/c14-9-4-2-1-3-7(9)5-8(13(19)20)11-10(15)12(18)17-6-16-11/h1-4,6,8H,5H2,(H,19,20)(H,16,17,18)
InChIKeyVHOXHBUNUGAXLS-UHFFFAOYSA-N
MW388.14 g/mol
LogP1.92
Rot. Bonds4

About 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid

3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid (PubChem CID 136972220) has the molecular formula C13H10FIN2O3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid
PubChem CID136972220
Molecular FormulaC13H10FIN2O3
Molecular Weight388.14 g/mol
Exact Mass387.97
IUPAC Name3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C13H10FIN2O3/c14-9-4-2-1-3-7(9)5-8(13(19)20)11-10(15)12(18)17-6-16-11/h1-4,6,8H,5H2,(H,19,20)(H,16,17,18)
InChIKeyVHOXHBUNUGAXLS-UHFFFAOYSA-N
XLogP1.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxy-2-pyridinyl)-3-(2-fluorophenyl)propanoic acid
CID 104573247
2-(4-chloro-2-phenyl-1H-imidazol-5-yl)-3-(2-fluorophenyl)propanoic acid
CID 70579057
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-(2-bromophenyl)-3-(2-fluorophenyl)propanoic acid
CID 79439725
3-(2-fluorophenyl)-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 114450455
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
3-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)propanoic acid
CID 113428270
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
4-amino-2-(5-methyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid
CID 136924151
(2R)-2-cyano-3-(2-fluorophenyl)propanoic acid
CID 27282051
3-(2-fluorophenyl)-2-(2-methoxy-4-pyridinyl)propanoic acid
CID 104573292
3-(2-fluorophenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104573253

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid (CID 136972220) is 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid is O=C(O)C(Cc1ccccc1F)c1nc[nH]c(=O)c1I.
What is the InChIKey of 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid?
The InChIKey is VHOXHBUNUGAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FIN2O3/c14-9-4-2-1-3-7(9)5-8(13(19)20)11-10(15)12(18)17-6-16-11/h1-4,6,8H,5H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid?
3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid has a molecular weight of 388.14 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 136972220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).