3-(5-hydroxypentyl)-5-iodopyrimidin-4-one

C9H13IN2O2 — CID 66308627

IUPAC3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCO
InChIInChI=1S/C9H13IN2O2/c10-8-6-11-7-12(9(8)14)4-2-1-3-5-13/h6-7,13H,1-5H2
InChIKeyACVKUHWQRXCXDV-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.01
Rot. Bonds5

About 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one

3-(5-hydroxypentyl)-5-iodopyrimidin-4-one (PubChem CID 66308627) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
PubChem CID66308627
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCO
InChIInChI=1S/C9H13IN2O2/c10-8-6-11-7-12(9(8)14)4-2-1-3-5-13/h6-7,13H,1-5H2
InChIKeyACVKUHWQRXCXDV-UHFFFAOYSA-N
XLogP1.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.01
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 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one (CID 66308627) is 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCCCO.
What is the InChIKey of 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The InChIKey is ACVKUHWQRXCXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c10-8-6-11-7-12(9(8)14)4-2-1-3-5-13/h6-7,13H,1-5H2.
What are the key properties of 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
3-(5-hydroxypentyl)-5-iodopyrimidin-4-one has a molecular weight of 308.12 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).