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

C10H13IN2O3 — CID 66309269

IUPAC6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cncc(I)c1=O
InChIInChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)16)5-3-1-2-4-9(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyMUMKUQPIEGPZJF-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.49
Rot. Bonds6

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

6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid (PubChem CID 66309269) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid
PubChem CID66309269
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cncc(I)c1=O
InChIInChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)16)5-3-1-2-4-9(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyMUMKUQPIEGPZJF-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.49
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-6-oxopyrimidin-1-yl)hexanoic acid?
The IUPAC name of 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid (CID 66309269) is 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid is O=C(O)CCCCCn1cncc(I)c1=O.
What is the InChIKey of 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid?
The InChIKey is MUMKUQPIEGPZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c11-8-6-12-7-13(10(8)16)5-3-1-2-4-9(14)15/h6-7H,1-5H2,(H,14,15).
What are the key properties of 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid?
6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid has a molecular weight of 336.13 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-iodo-6-oxopyrimidin-1-yl)hexanoic acid is sourced from PubChem (CID 66309269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).