5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one

C23H41BrN2OS — CID 139215444

IUPAC5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C23H41BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23-25-20(2)21(24)22(27)26-23/h3-19H2,1-2H3,(H,25,26,27)
InChIKeyCJQAZJCBSXULFB-UHFFFAOYSA-N
MW473.57 g/mol
LogP8.19
Rot. Bonds18

About 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 139215444) has the molecular formula C23H41BrN2OS and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one
PubChem CID139215444
Molecular FormulaC23H41BrN2OS
Molecular Weight473.57 g/mol
Exact Mass472.21
IUPAC Name5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C23H41BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23-25-20(2)21(24)22(27)26-23/h3-19H2,1-2H3,(H,25,26,27)
InChIKeyCJQAZJCBSXULFB-UHFFFAOYSA-N
XLogP8.19
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one (CID 139215444) is 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is CJQAZJCBSXULFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-23-25-20(2)21(24)22(27)26-23/h3-19H2,1-2H3,(H,25,26,27).
What are the key properties of 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 473.57 g/mol, XLogP of 8.19, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-octadecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139215444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).