2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid

C8H9FIN3O3 — CID 178095887

IUPAC2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid
SMILESCOc1nc(I)c(F)c(CC(N)C(=O)O)n1
InChIInChI=1S/C8H9FIN3O3/c1-16-8-12-4(2-3(11)7(14)15)5(9)6(10)13-8/h3H,2,11H2,1H3,(H,14,15)
InChIKeyNZAHNKQVKQTGHA-UHFFFAOYSA-N
MW341.08 g/mol
LogP0.18
Rot. Bonds4

About 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid

2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid (PubChem CID 178095887) has the molecular formula C8H9FIN3O3 and a molecular weight of 341.08 g/mol. Its IUPAC name is 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid
PubChem CID178095887
Molecular FormulaC8H9FIN3O3
Molecular Weight341.08 g/mol
Exact Mass340.97
IUPAC Name2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid
SMILESCOc1nc(I)c(F)c(CC(N)C(=O)O)n1
InChIInChI=1S/C8H9FIN3O3/c1-16-8-12-4(2-3(11)7(14)15)5(9)6(10)13-8/h3H,2,11H2,1H3,(H,14,15)
InChIKeyNZAHNKQVKQTGHA-UHFFFAOYSA-N
XLogP0.18
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 50.18
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

2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid
CID 82662650
2-amino-3-(4-fluoro-5-methyl-1H-pyrazol-3-yl)propanoic acid
CID 178095746
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(2-methoxy-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)propanoic acid
CID 82666863
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
CID 178095613
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(3-methoxy-1,2,4-triazin-6-yl)propanoic acid
CID 83831468
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid (CID 178095887) is 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid is COc1nc(I)c(F)c(CC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid?
The InChIKey is NZAHNKQVKQTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FIN3O3/c1-16-8-12-4(2-3(11)7(14)15)5(9)6(10)13-8/h3H,2,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid?
2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid has a molecular weight of 341.08 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-fluoro-6-iodo-2-methoxypyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 178095887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).