3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one

C10H14ClIN2O — CID 66340256

IUPAC3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCCl
InChIInChI=1S/C10H14ClIN2O/c1-8-13-7-9(12)10(15)14(8)6-4-2-3-5-11/h7H,2-6H2,1H3
InChIKeyVSNZSJDRLMZPQP-UHFFFAOYSA-N
MW340.59 g/mol
LogP2.57
Rot. Bonds5

About 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one

3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340256) has the molecular formula C10H14ClIN2O and a molecular weight of 340.59 g/mol. Its IUPAC name is 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340256
Molecular FormulaC10H14ClIN2O
Molecular Weight340.59 g/mol
Exact Mass339.98
IUPAC Name3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCCl
InChIInChI=1S/C10H14ClIN2O/c1-8-13-7-9(12)10(15)14(8)6-4-2-3-5-11/h7H,2-6H2,1H3
InChIKeyVSNZSJDRLMZPQP-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 52.57
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-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one (CID 66340256) is 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCCCCl.
What is the InChIKey of 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is VSNZSJDRLMZPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClIN2O/c1-8-13-7-9(12)10(15)14(8)6-4-2-3-5-11/h7H,2-6H2,1H3.
What are the key properties of 3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one?
3-(5-chloropentyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 340.59 g/mol, XLogP of 2.57, 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-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).