5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one

C13H13BrN2OS — CID 114790983

IUPAC5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(Sc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C13H13BrN2OS/c1-8(2)9-3-5-10(6-4-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyARXYWCCDNFKDSY-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.81
Rot. Bonds3

About 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one

5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114790983) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114790983
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(Sc2nc[nH]c(=O)c2Br)cc1
InChIInChI=1S/C13H13BrN2OS/c1-8(2)9-3-5-10(6-4-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyARXYWCCDNFKDSY-UHFFFAOYSA-N
XLogP3.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791075
5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114585527
5-bromo-4-[(4-propan-2-ylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136975161
5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 114791285
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
CID 114790995
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114791134
5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 106924229
5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
CID 114791119
5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine
CID 80884952

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one (CID 114790983) is 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one is CC(C)c1ccc(Sc2nc[nH]c(=O)c2Br)cc1.
What is the InChIKey of 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ARXYWCCDNFKDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8(2)9-3-5-10(6-4-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one?
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 325.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114790983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).