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

C12H18BrClN2O — CID 114583327

IUPAC5-bromo-6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H18BrClN2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3
InChIKeyDGGTXFJOUKVKKP-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.02
Rot. Bonds7

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

5-bromo-6-chloro-3-octylpyrimidin-4-one (PubChem CID 114583327) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-octylpyrimidin-4-one
PubChem CID114583327
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name5-bromo-6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H18BrClN2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3
InChIKeyDGGTXFJOUKVKKP-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-6-chloro-3-octylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Bromo-3-nonylpyrimidin-4-one
CID 66307876
5-Bromo-3-hexyl-6-methylpyrimidin-4-one
CID 66307913
5-Bromo-3-decylpyrimidin-4-one
CID 66308095
5-Bromo-3-decyl-6-methylpyrimidin-4-one
CID 66308354
5-Bromo-3-heptyl-6-methylpyrimidin-4-one
CID 66308532
5-Bromo-3-hexylpyrimidin-4-one
CID 66308697
5-Bromo-6-methyl-3-nonylpyrimidin-4-one
CID 66309179
5-Bromo-3-heptylpyrimidin-4-one
CID 66309340
5-Bromo-6-methyl-3-octylpyrimidin-4-one
CID 66310017
5-Bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one
CID 66310442
5-Bromo-3-dodecyl-6-methylpyrimidin-4-one
CID 66310466
5-Bromo-3-dodecylpyrimidin-4-one
CID 66310634

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-octylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-octylpyrimidin-4-one (CID 114583327) is 5-bromo-6-chloro-3-octylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-octylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-octylpyrimidin-4-one?
The InChIKey is DGGTXFJOUKVKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-octylpyrimidin-4-one?
5-bromo-6-chloro-3-octylpyrimidin-4-one has a molecular weight of 321.65 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-octylpyrimidin-4-one is sourced from PubChem (CID 114583327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).