5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one

C11H16BrClN2O — CID 66310442

IUPAC5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCCl)c(=O)c1Br
InChIInChI=1S/C11H16BrClN2O/c1-9-10(12)11(16)15(8-14-9)7-5-3-2-4-6-13/h8H,2-7H2,1H3
InChIKeyUYUJKOWMBWHZHR-UHFFFAOYSA-N
MW307.62 g/mol
LogP3.11
Rot. Bonds6

About 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one

5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one (PubChem CID 66310442) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one
PubChem CID66310442
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCCl)c(=O)c1Br
InChIInChI=1S/C11H16BrClN2O/c1-9-10(12)11(16)15(8-14-9)7-5-3-2-4-6-13/h8H,2-7H2,1H3
InChIKeyUYUJKOWMBWHZHR-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 53.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one (CID 66310442) is 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one is Cc1ncn(CCCCCCCl)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
The InChIKey is UYUJKOWMBWHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClN2O/c1-9-10(12)11(16)15(8-14-9)7-5-3-2-4-6-13/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one?
5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one has a molecular weight of 307.62 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(6-chlorohexyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).