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

C8H9IN2O3 — CID 66340419

IUPAC2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(C(C)C(=O)O)c(=O)c1I
InChIInChI=1S/C8H9IN2O3/c1-4-6(9)7(12)11(3-10-4)5(2)8(13)14/h3,5H,1-2H3,(H,13,14)
InChIKeyYCIUUBAHUFYTSR-UHFFFAOYSA-N
MW308.08 g/mol
LogP0.80
Rot. Bonds2

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

2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (PubChem CID 66340419) has the molecular formula C8H9IN2O3 and a molecular weight of 308.08 g/mol. Its IUPAC name is 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
PubChem CID66340419
Molecular FormulaC8H9IN2O3
Molecular Weight308.08 g/mol
Exact Mass307.97
IUPAC Name2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ncn(C(C)C(=O)O)c(=O)c1I
InChIInChI=1S/C8H9IN2O3/c1-4-6(9)7(12)11(3-10-4)5(2)8(13)14/h3,5H,1-2H3,(H,13,14)
InChIKeyYCIUUBAHUFYTSR-UHFFFAOYSA-N
XLogP0.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid (CID 66340419) is 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is Cc1ncn(C(C)C(=O)O)c(=O)c1I.
What is the InChIKey of 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is YCIUUBAHUFYTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c1-4-6(9)7(12)11(3-10-4)5(2)8(13)14/h3,5H,1-2H3,(H,13,14).
What are the key properties of 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid?
2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 308.08 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 66340419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).