1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine

C13H14BrN3S — CID 82969845

IUPAC1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1ccnc(Sc2cc(Br)ccc2C(C)N)n1
InChIInChI=1S/C13H14BrN3S/c1-8-5-6-16-13(17-8)18-12-7-10(14)3-4-11(12)9(2)15/h3-7,9H,15H2,1-2H3
InChIKeyRQEVGFSVMNMCST-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.72
Rot. Bonds3

About 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine

1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine (PubChem CID 82969845) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
PubChem CID82969845
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1ccnc(Sc2cc(Br)ccc2C(C)N)n1
InChIInChI=1S/C13H14BrN3S/c1-8-5-6-16-13(17-8)18-12-7-10(14)3-4-11(12)9(2)15/h3-7,9H,15H2,1-2H3
InChIKeyRQEVGFSVMNMCST-UHFFFAOYSA-N
XLogP3.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine (CID 82969845) is 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine is Cc1ccnc(Sc2cc(Br)ccc2C(C)N)n1.
What is the InChIKey of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The InChIKey is RQEVGFSVMNMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-8-5-6-16-13(17-8)18-12-7-10(14)3-4-11(12)9(2)15/h3-7,9H,15H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine has a molecular weight of 324.25 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 82969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).