6-chloro-5-iodo-3-pentylpyrimidin-4-one

C9H12ClIN2O — CID 114583754

IUPAC6-chloro-5-iodo-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O/c1-2-3-4-5-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyYTFDCPVNPULJIO-UHFFFAOYSA-N
MW326.57 g/mol
LogP2.69
Rot. Bonds4

About 6-chloro-5-iodo-3-pentylpyrimidin-4-one

6-chloro-5-iodo-3-pentylpyrimidin-4-one (PubChem CID 114583754) has the molecular formula C9H12ClIN2O and a molecular weight of 326.57 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-pentylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-pentylpyrimidin-4-one
PubChem CID114583754
Molecular FormulaC9H12ClIN2O
Molecular Weight326.57 g/mol
Exact Mass325.97
IUPAC Name6-chloro-5-iodo-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O/c1-2-3-4-5-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyYTFDCPVNPULJIO-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583866
6-Chloro-3-(3-fluoropropyl)-5-iodopyrimidin-4-one
CID 114584106
5-Iodo-3-pentylpyrimidin-4-one
CID 66307820
3-Hexyl-5-iodopyrimidin-4-one
CID 66308007
3-Heptyl-5-iodopyrimidin-4-one
CID 66308213
3-(5-Chloropentyl)-5-iodopyrimidin-4-one
CID 66310327
3-(6-Chlorohexyl)-5-iodopyrimidin-4-one
CID 66310977
3-Butyl-5-iodopyrimidin-4-one
CID 66310980
3-Hexyl-5-iodo-6-methylpyrimidin-4-one
CID 66339766
3-(5-Chloropentyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341989
5-Iodo-6-methyl-3-pentylpyrimidin-4-one
CID 66342001
6-Chloro-3-hept-6-enyl-5-iodopyrimidin-4-one
CID 107010013

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-pentylpyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-pentylpyrimidin-4-one (CID 114583754) is 6-chloro-5-iodo-3-pentylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-pentylpyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-pentylpyrimidin-4-one is CCCCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-pentylpyrimidin-4-one?
The InChIKey is YTFDCPVNPULJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O/c1-2-3-4-5-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-pentylpyrimidin-4-one?
6-chloro-5-iodo-3-pentylpyrimidin-4-one has a molecular weight of 326.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-pentylpyrimidin-4-one is sourced from PubChem (CID 114583754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).