5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine

C12H11BrFN3OS — CID 59354113

IUPAC5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine
SMILESCOc1cc(F)cc(Nc2ncc(Br)c(SC)n2)c1
InChIInChI=1S/C12H11BrFN3OS/c1-18-9-4-7(14)3-8(5-9)16-12-15-6-10(13)11(17-12)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyDUNSOOVJHWPKNC-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.85
Rot. Bonds4

About 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine

5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine (PubChem CID 59354113) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine
PubChem CID59354113
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC Name5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine
SMILESCOc1cc(F)cc(Nc2ncc(Br)c(SC)n2)c1
InChIInChI=1S/C12H11BrFN3OS/c1-18-9-4-7(14)3-8(5-9)16-12-15-6-10(13)11(17-12)19-2/h3-6H,1-2H3,(H,15,16,17)
InChIKeyDUNSOOVJHWPKNC-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine (CID 59354113) is 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine is COc1cc(F)cc(Nc2ncc(Br)c(SC)n2)c1.
What is the InChIKey of 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine?
The InChIKey is DUNSOOVJHWPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c1-18-9-4-7(14)3-8(5-9)16-12-15-6-10(13)11(17-12)19-2/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine?
5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine has a molecular weight of 344.21 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 59354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).