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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).