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

C9H12ClIN2O — CID 66340032

IUPAC3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCl
InChIInChI=1S/C9H12ClIN2O/c1-7-12-6-8(11)9(14)13(7)5-3-2-4-10/h6H,2-5H2,1H3
InChIKeyRLPUAYUJNSIYKZ-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.18
Rot. Bonds4

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

3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340032) has the molecular formula C9H12ClIN2O and a molecular weight of 326.57 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340032
Molecular FormulaC9H12ClIN2O
Molecular Weight326.57 g/mol
Exact Mass325.97
IUPAC Name3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCl
InChIInChI=1S/C9H12ClIN2O/c1-7-12-6-8(11)9(14)13(7)5-3-2-4-10/h6H,2-5H2,1H3
InChIKeyRLPUAYUJNSIYKZ-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.18
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-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one (CID 66340032) is 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCCCl.
What is the InChIKey of 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is RLPUAYUJNSIYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O/c1-7-12-6-8(11)9(14)13(7)5-3-2-4-10/h6H,2-5H2,1H3.
What are the key properties of 3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one?
3-(4-chlorobutyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 326.57 g/mol, XLogP of 2.18, 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-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).