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

C21H37BrN2OS — CID 136900293

IUPAC5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C21H37BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21-23-18(2)19(22)20(25)24-21/h3-17H2,1-2H3,(H,23,24,25)
InChIKeyUNEYSLVGCYLIPW-UHFFFAOYSA-N
MW445.51 g/mol
LogP7.41
Rot. Bonds16

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

5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136900293) has the molecular formula C21H37BrN2OS and a molecular weight of 445.51 g/mol. Its IUPAC name is 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136900293
Molecular FormulaC21H37BrN2OS
Molecular Weight445.51 g/mol
Exact Mass444.18
IUPAC Name5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1
InChIInChI=1S/C21H37BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21-23-18(2)19(22)20(25)24-21/h3-17H2,1-2H3,(H,23,24,25)
InChIKeyUNEYSLVGCYLIPW-UHFFFAOYSA-N
XLogP7.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 57.41
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-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136900293) is 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one is CCCCCCCCCCCCCCCCSc1nc(C)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is UNEYSLVGCYLIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BrN2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-21-23-18(2)19(22)20(25)24-21/h3-17H2,1-2H3,(H,23,24,25).
What are the key properties of 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one?
5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 445.51 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexadecylsulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136900293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).