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5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one

C10H13BrN2OS — CID 114791113

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCCC2)c1Br
InChIInChI=1S/C10H13BrN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyDWDGPMPPECLZGH-UHFFFAOYSA-N
MW289.20 g/mol
LogP2.96
Rot. Bonds2

About 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791113) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791113
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCCC2)c1Br
InChIInChI=1S/C10H13BrN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyDWDGPMPPECLZGH-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one (CID 114791113) is 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one is O=c1[nH]cnc(SC2CCCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DWDGPMPPECLZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.20 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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