2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine

C7H4BrF5N2S2 — CID 14621857

IUPAC2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine
SMILESCc1nc(SC(F)(F)Br)ncc1SC(F)(F)F
InChIInChI=1S/C7H4BrF5N2S2/c1-3-4(16-7(11,12)13)2-14-5(15-3)17-6(8,9)10/h2H,1H3
InChIKeyDYNJMIADLTYRDH-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.43
Rot. Bonds3

About 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine

2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine (PubChem CID 14621857) has the molecular formula C7H4BrF5N2S2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine
PubChem CID14621857
Molecular FormulaC7H4BrF5N2S2
Molecular Weight355.15 g/mol
Exact Mass353.89
IUPAC Name2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine
SMILESCc1nc(SC(F)(F)Br)ncc1SC(F)(F)F
InChIInChI=1S/C7H4BrF5N2S2/c1-3-4(16-7(11,12)13)2-14-5(15-3)17-6(8,9)10/h2H,1H3
InChIKeyDYNJMIADLTYRDH-UHFFFAOYSA-N
XLogP4.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine 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 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine?
The IUPAC name of 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine (CID 14621857) is 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine.
What is the SMILES notation for 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine?
The canonical SMILES for 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine is Cc1nc(SC(F)(F)Br)ncc1SC(F)(F)F.
What is the InChIKey of 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine?
The InChIKey is DYNJMIADLTYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF5N2S2/c1-3-4(16-7(11,12)13)2-14-5(15-3)17-6(8,9)10/h2H,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine?
2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine has a molecular weight of 355.15 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]sulfanyl-4-methyl-5-(trifluoromethylsulfanyl)pyrimidine is sourced from PubChem (CID 14621857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).