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

C9H12ClIN2O — CID 66310327

IUPAC3-(5-chloropentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCCl
InChIInChI=1S/C9H12ClIN2O/c10-4-2-1-3-5-13-7-12-6-8(11)9(13)14/h6-7H,1-5H2
InChIKeyGNMYOMBJGSBCDJ-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.26
Rot. Bonds5

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

3-(5-chloropentyl)-5-iodopyrimidin-4-one (PubChem CID 66310327) has the molecular formula C9H12ClIN2O and a molecular weight of 326.57 g/mol. Its IUPAC name is 3-(5-chloropentyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloropentyl)-5-iodopyrimidin-4-one
PubChem CID66310327
Molecular FormulaC9H12ClIN2O
Molecular Weight326.57 g/mol
Exact Mass325.97
IUPAC Name3-(5-chloropentyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)cncn1CCCCCCl
InChIInChI=1S/C9H12ClIN2O/c10-4-2-1-3-5-13-7-12-6-8(11)9(13)14/h6-7H,1-5H2
InChIKeyGNMYOMBJGSBCDJ-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.26
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-(5-chloropentyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(5-chloropentyl)-5-iodopyrimidin-4-one (CID 66310327) is 3-(5-chloropentyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(5-chloropentyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(5-chloropentyl)-5-iodopyrimidin-4-one is O=c1c(I)cncn1CCCCCCl.
What is the InChIKey of 3-(5-chloropentyl)-5-iodopyrimidin-4-one?
The InChIKey is GNMYOMBJGSBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O/c10-4-2-1-3-5-13-7-12-6-8(11)9(13)14/h6-7H,1-5H2.
What are the key properties of 3-(5-chloropentyl)-5-iodopyrimidin-4-one?
3-(5-chloropentyl)-5-iodopyrimidin-4-one has a molecular weight of 326.57 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).