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

C9H11BrN2OS — CID 114791234

IUPAC5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCC2)c1Br
InChIInChI=1S/C9H11BrN2OS/c10-7-8(13)11-5-12-9(7)14-6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyKMUVFYJVQBWUQA-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.57
Rot. Bonds2

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

5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791234) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791234
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCC2)c1Br
InChIInChI=1S/C9H11BrN2OS/c10-7-8(13)11-5-12-9(7)14-6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyKMUVFYJVQBWUQA-UHFFFAOYSA-N
XLogP2.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754028
5-bromo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754048
5-bromo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754065
5-bromo-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790935
5-bromo-4-tert-butylsulfanyl-1H-pyrimidin-6-one
CID 114790938
5-bromo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790941
5-bromo-4-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791052
5-bromo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791055
5-bromo-4-butylsulfanyl-1H-pyrimidin-6-one
CID 114791095
5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
CID 114791113
5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791116

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one (CID 114791234) is 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one is O=c1[nH]cnc(SC2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KMUVFYJVQBWUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c10-7-8(13)11-5-12-9(7)14-6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 275.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).