3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine

C13H10BrN5O2S2 — CID 138555360

IUPAC3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine
SMILESCS(=O)(=O)c1nccc(-c2cc(N)c(Br)c(-c3nccs3)n2)n1
InChIInChI=1S/C13H10BrN5O2S2/c1-23(20,21)13-17-3-2-8(19-13)9-6-7(15)10(14)11(18-9)12-16-4-5-22-12/h2-6H,1H3,(H2,15,18)
InChIKeyLBEWODWARMILIO-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.41
Rot. Bonds3

About 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine

3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine (PubChem CID 138555360) has the molecular formula C13H10BrN5O2S2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine
PubChem CID138555360
Molecular FormulaC13H10BrN5O2S2
Molecular Weight412.29 g/mol
Exact Mass410.95
IUPAC Name3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine
SMILESCS(=O)(=O)c1nccc(-c2cc(N)c(Br)c(-c3nccs3)n2)n1
InChIInChI=1S/C13H10BrN5O2S2/c1-23(20,21)13-17-3-2-8(19-13)9-6-7(15)10(14)11(18-9)12-16-4-5-22-12/h2-6H,1H3,(H2,15,18)
InChIKeyLBEWODWARMILIO-UHFFFAOYSA-N
XLogP2.41
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine?
The IUPAC name of 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine (CID 138555360) is 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine?
The canonical SMILES for 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine is CS(=O)(=O)c1nccc(-c2cc(N)c(Br)c(-c3nccs3)n2)n1.
What is the InChIKey of 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine?
The InChIKey is LBEWODWARMILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2S2/c1-23(20,21)13-17-3-2-8(19-13)9-6-7(15)10(14)11(18-9)12-16-4-5-22-12/h2-6H,1H3,(H2,15,18).
What are the key properties of 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine?
3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine has a molecular weight of 412.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine is sourced from PubChem (CID 138555360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).