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

C9H12ClIN2O2 — CID 114583974

IUPAC6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCCCO
InChIInChI=1S/C9H12ClIN2O2/c10-8-7(11)9(15)13(6-12-8)4-2-1-3-5-14/h6,14H,1-5H2
InChIKeySKNPAJAOODAUOS-UHFFFAOYSA-N
MW342.56 g/mol
LogP1.66
Rot. Bonds5

About 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one

6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one (PubChem CID 114583974) has the molecular formula C9H12ClIN2O2 and a molecular weight of 342.56 g/mol. Its IUPAC name is 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
PubChem CID114583974
Molecular FormulaC9H12ClIN2O2
Molecular Weight342.56 g/mol
Exact Mass341.96
IUPAC Name6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCCCO
InChIInChI=1S/C9H12ClIN2O2/c10-8-7(11)9(15)13(6-12-8)4-2-1-3-5-14/h6,14H,1-5H2
InChIKeySKNPAJAOODAUOS-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 51.66
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-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one (CID 114583974) is 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCCCCO.
What is the InChIKey of 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
The InChIKey is SKNPAJAOODAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O2/c10-8-7(11)9(15)13(6-12-8)4-2-1-3-5-14/h6,14H,1-5H2.
What are the key properties of 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one?
6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one has a molecular weight of 342.56 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-hydroxypentyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).