2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

C9H11IN2O3S — CID 105355350

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C9H11IN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyYJMGEOSRHLIFMY-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.58
Rot. Bonds4

About 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355350) has the molecular formula C9H11IN2O3S and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355350
Molecular FormulaC9H11IN2O3S
Molecular Weight354.17 g/mol
Exact Mass353.95
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C9H11IN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyYJMGEOSRHLIFMY-UHFFFAOYSA-N
XLogP1.58
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid (CID 105355350) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1nc[nH]c(=O)c1I)C(=O)O.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is YJMGEOSRHLIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3S/c1-4(2)6(9(14)15)16-8-5(10)7(13)11-3-12-8/h3-4,6H,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 354.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).