2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

C8H10IN3O3 — CID 66343099

IUPAC2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(CC(N)C(=O)O)c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-4-6(9)7(13)12(3-11-4)2-5(10)8(14)15/h3,5H,2,10H2,1H3,(H,14,15)
InChIKeyUNCSKHIOUVGTGI-UHFFFAOYSA-N
MW323.09 g/mol
LogP-0.43
Rot. Bonds3

About 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid

2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66343099) has the molecular formula C8H10IN3O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66343099
Molecular FormulaC8H10IN3O3
Molecular Weight323.09 g/mol
Exact Mass322.98
IUPAC Name2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(CC(N)C(=O)O)c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-4-6(9)7(13)12(3-11-4)2-5(10)8(14)15/h3,5H,2,10H2,1H3,(H,14,15)
InChIKeyUNCSKHIOUVGTGI-UHFFFAOYSA-N
XLogP-0.43
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66343099) is 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is Cc1ncn(CC(N)C(=O)O)c(=O)c1I.
What is the InChIKey of 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is UNCSKHIOUVGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3/c1-4-6(9)7(13)12(3-11-4)2-5(10)8(14)15/h3,5H,2,10H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 323.09 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66343099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).