2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine

C13H14BrN3O2S2 — CID 43037018

IUPAC2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCCS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2S2/c1-9-8-12(15)17-13(16-9)20-6-7-21(18,19)11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyWPLIWKLIEBBGFN-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine

2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 43037018) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID43037018
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCCS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2S2/c1-9-8-12(15)17-13(16-9)20-6-7-21(18,19)11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
InChIKeyWPLIWKLIEBBGFN-UHFFFAOYSA-N
XLogP2.70
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine (CID 43037018) is 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCCS(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is WPLIWKLIEBBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-9-8-12(15)17-13(16-9)20-6-7-21(18,19)11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine?
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 388.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 43037018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).