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

C8H10ClIN2O2 — CID 114583935

IUPAC6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCCO
InChIInChI=1S/C8H10ClIN2O2/c9-7-6(10)8(14)12(5-11-7)3-1-2-4-13/h5,13H,1-4H2
InChIKeyFFPNTSBDSPIHFW-UHFFFAOYSA-N
MW328.54 g/mol
LogP1.27
Rot. Bonds4

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

6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one (PubChem CID 114583935) has the molecular formula C8H10ClIN2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
PubChem CID114583935
Molecular FormulaC8H10ClIN2O2
Molecular Weight328.54 g/mol
Exact Mass327.95
IUPAC Name6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CCCCO
InChIInChI=1S/C8H10ClIN2O2/c9-7-6(10)8(14)12(5-11-7)3-1-2-4-13/h5,13H,1-4H2
InChIKeyFFPNTSBDSPIHFW-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 51.27
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-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one (CID 114583935) is 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CCCCO.
What is the InChIKey of 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
The InChIKey is FFPNTSBDSPIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2O2/c9-7-6(10)8(14)12(5-11-7)3-1-2-4-13/h5,13H,1-4H2.
What are the key properties of 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one?
6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one has a molecular weight of 328.54 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-hydroxybutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).