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

C12H18ClIN2O — CID 114583755

IUPAC6-chloro-5-iodo-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C12H18ClIN2O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8H2,1H3
InChIKeyFQJUZGYNHQWIBB-UHFFFAOYSA-N
MW368.65 g/mol
LogP3.86
Rot. Bonds7

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

6-chloro-5-iodo-3-octylpyrimidin-4-one (PubChem CID 114583755) has the molecular formula C12H18ClIN2O and a molecular weight of 368.65 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-octylpyrimidin-4-one
PubChem CID114583755
Molecular FormulaC12H18ClIN2O
Molecular Weight368.65 g/mol
Exact Mass368.02
IUPAC Name6-chloro-5-iodo-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C12H18ClIN2O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8H2,1H3
InChIKeyFQJUZGYNHQWIBB-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 53.86
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

3-Hexyl-5-iodopyrimidin-4-one
CID 66308007
3-Heptyl-5-iodopyrimidin-4-one
CID 66308213
5-Iodo-3-octylpyrimidin-4-one
CID 66309273
3-Dodecyl-5-iodopyrimidin-4-one
CID 66309287
3-Decyl-5-iodopyrimidin-4-one
CID 66309926
5-Iodo-3-nonylpyrimidin-4-one
CID 66310552
3-Hexyl-5-iodo-6-methylpyrimidin-4-one
CID 66339766
3-Heptyl-5-iodo-6-methylpyrimidin-4-one
CID 66340206
3-Decyl-5-iodo-6-methylpyrimidin-4-one
CID 66340880
5-Iodo-6-methyl-3-octylpyrimidin-4-one
CID 66341317
5-Iodo-6-methyl-3-nonylpyrimidin-4-one
CID 66342654
3-Dodecyl-5-iodo-6-methylpyrimidin-4-one
CID 66342891

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-octylpyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-octylpyrimidin-4-one (CID 114583755) is 6-chloro-5-iodo-3-octylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-octylpyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-octylpyrimidin-4-one?
The InChIKey is FQJUZGYNHQWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClIN2O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-octylpyrimidin-4-one?
6-chloro-5-iodo-3-octylpyrimidin-4-one has a molecular weight of 368.65 g/mol, XLogP of 3.86, 7 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-octylpyrimidin-4-one is sourced from PubChem (CID 114583755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).