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

C11H15IN2O3 — CID 66342695

IUPAC6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1ncc(I)c(=O)n1CCCCCC(=O)O
InChIInChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(17)14(8)6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,15,16)
InChIKeyFXRCABNRXWNELB-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.80
Rot. Bonds6

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

6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid (PubChem CID 66342695) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid
PubChem CID66342695
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Name6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid
SMILESCc1ncc(I)c(=O)n1CCCCCC(=O)O
InChIInChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(17)14(8)6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,15,16)
InChIKeyFXRCABNRXWNELB-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid (CID 66342695) is 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid is Cc1ncc(I)c(=O)n1CCCCCC(=O)O.
What is the InChIKey of 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid?
The InChIKey is FXRCABNRXWNELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-8-13-7-9(12)11(17)14(8)6-4-2-3-5-10(15)16/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid?
6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid has a molecular weight of 350.16 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 66342695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).