5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine

C11H8BrF2N3S — CID 59353909

IUPAC5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine
SMILESCSc1nc(Nc2cc(F)cc(F)c2)ncc1Br
InChIInChI=1S/C11H8BrF2N3S/c1-18-10-9(12)5-15-11(17-10)16-8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,15,16,17)
InChIKeyQOZHWCLKRXEKHL-UHFFFAOYSA-N
MW332.17 g/mol
LogP3.98
Rot. Bonds3

About 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine

5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine (PubChem CID 59353909) has the molecular formula C11H8BrF2N3S and a molecular weight of 332.17 g/mol. Its IUPAC name is 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine
PubChem CID59353909
Molecular FormulaC11H8BrF2N3S
Molecular Weight332.17 g/mol
Exact Mass330.96
IUPAC Name5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine
SMILESCSc1nc(Nc2cc(F)cc(F)c2)ncc1Br
InChIInChI=1S/C11H8BrF2N3S/c1-18-10-9(12)5-15-11(17-10)16-8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,15,16,17)
InChIKeyQOZHWCLKRXEKHL-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine (CID 59353909) is 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine is CSc1nc(Nc2cc(F)cc(F)c2)ncc1Br.
What is the InChIKey of 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine?
The InChIKey is QOZHWCLKRXEKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3S/c1-18-10-9(12)5-15-11(17-10)16-8-3-6(13)2-7(14)4-8/h2-5H,1H3,(H,15,16,17).
What are the key properties of 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine?
5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine has a molecular weight of 332.17 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,5-difluorophenyl)-4-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 59353909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).