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

C22H39BrN2OS — CID 72698179

IUPAC5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C22H39BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22-24-19-20(23)21(26)25-22/h19H,2-18H2,1H3,(H,24,25,26)
InChIKeyQXWCCQGMHBBJLT-UHFFFAOYSA-N
MW459.54 g/mol
LogP7.89
Rot. Bonds18

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

5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one (PubChem CID 72698179) has the molecular formula C22H39BrN2OS and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one
PubChem CID72698179
Molecular FormulaC22H39BrN2OS
Molecular Weight459.54 g/mol
Exact Mass458.20
IUPAC Name5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1
InChIInChI=1S/C22H39BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22-24-19-20(23)21(26)25-22/h19H,2-18H2,1H3,(H,24,25,26)
InChIKeyQXWCCQGMHBBJLT-UHFFFAOYSA-N
XLogP7.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 57.89
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-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one (CID 72698179) is 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCCCSc1ncc(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QXWCCQGMHBBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-22-24-19-20(23)21(26)25-22/h19H,2-18H2,1H3,(H,24,25,26).
What are the key properties of 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one?
5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 459.54 g/mol, XLogP of 7.89, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-octadecylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72698179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).