3-(6-chlorohexyl)-5-iodopyrimidin-4-one

C10H14ClIN2O — CID 66310977

IUPAC3-(6-chlorohexyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCCCl
InChIInChI=1S/C10H14ClIN2O/c11-5-3-1-2-4-6-14-8-13-7-9(12)10(14)15/h7-8H,1-6H2
InChIKeyVBZZRWZAZRNFQK-UHFFFAOYSA-N
MW340.59 g/mol
LogP2.65
Rot. Bonds6

About 3-(6-chlorohexyl)-5-iodopyrimidin-4-one

3-(6-chlorohexyl)-5-iodopyrimidin-4-one (PubChem CID 66310977) has the molecular formula C10H14ClIN2O and a molecular weight of 340.59 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-5-iodopyrimidin-4-one
PubChem CID66310977
Molecular FormulaC10H14ClIN2O
Molecular Weight340.59 g/mol
Exact Mass339.98
IUPAC Name3-(6-chlorohexyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCCCl
InChIInChI=1S/C10H14ClIN2O/c11-5-3-1-2-4-6-14-8-13-7-9(12)10(14)15/h7-8H,1-6H2
InChIKeyVBZZRWZAZRNFQK-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 52.65
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-(6-chlorohexyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(6-chlorohexyl)-5-iodopyrimidin-4-one (CID 66310977) is 3-(6-chlorohexyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(6-chlorohexyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(6-chlorohexyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCCCCCl.
What is the InChIKey of 3-(6-chlorohexyl)-5-iodopyrimidin-4-one?
The InChIKey is VBZZRWZAZRNFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClIN2O/c11-5-3-1-2-4-6-14-8-13-7-9(12)10(14)15/h7-8H,1-6H2.
What are the key properties of 3-(6-chlorohexyl)-5-iodopyrimidin-4-one?
3-(6-chlorohexyl)-5-iodopyrimidin-4-one has a molecular weight of 340.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).