5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one

C7H9BrN2OS — CID 114791116

IUPAC5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyXGCZPVCIWVWOTG-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.03
Rot. Bonds2

About 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one

5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 114791116) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID114791116
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11)
InChIKeyXGCZPVCIWVWOTG-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Amino-5-bromo-2-(ethylthio)pyrimidin-4-ol
CID 135473140
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
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573947
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573957
5-bromo-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578900
5-bromo-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578930
5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578966
5-bromo-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599167
5-bromo-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599175

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 114791116) is 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is XGCZPVCIWVWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-4(2)12-7-5(8)6(11)9-3-10-7/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 249.13 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114791116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).