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

C8H10ClIN2O — CID 66310112

IUPAC3-(4-chlorobutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCl
InChIInChI=1S/C8H10ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyBECSRHIWLPOVLU-UHFFFAOYSA-N
MW312.54 g/mol
LogP1.87
Rot. Bonds4

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

3-(4-chlorobutyl)-5-iodopyrimidin-4-one (PubChem CID 66310112) has the molecular formula C8H10ClIN2O and a molecular weight of 312.54 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-5-iodopyrimidin-4-one
PubChem CID66310112
Molecular FormulaC8H10ClIN2O
Molecular Weight312.54 g/mol
Exact Mass311.95
IUPAC Name3-(4-chlorobutyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCl
InChIInChI=1S/C8H10ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2
InChIKeyBECSRHIWLPOVLU-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.54
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(4-chlorobutyl)-5-iodopyrimidin-4-one (CID 66310112) is 3-(4-chlorobutyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCCCl.
What is the InChIKey of 3-(4-chlorobutyl)-5-iodopyrimidin-4-one?
The InChIKey is BECSRHIWLPOVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClIN2O/c9-3-1-2-4-12-6-11-5-7(10)8(12)13/h5-6H,1-4H2.
What are the key properties of 3-(4-chlorobutyl)-5-iodopyrimidin-4-one?
3-(4-chlorobutyl)-5-iodopyrimidin-4-one has a molecular weight of 312.54 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).