[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C14H14FN3OS — CID 125168273

IUPAC[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCSc1nccc(-c2cc(F)cc3c2O[C@H](CN)C3)n1
InChIInChI=1S/C14H14FN3OS/c1-20-14-17-3-2-12(18-14)11-6-9(15)4-8-5-10(7-16)19-13(8)11/h2-4,6,10H,5,7,16H2,1H3/t10-/m0/s1
InChIKeyKRPBAXMXVKOUCI-JTQLQIEISA-N
MW291.35 g/mol
LogP2.27
Rot. Bonds3

About [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 125168273) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID125168273
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCSc1nccc(-c2cc(F)cc3c2O[C@H](CN)C3)n1
InChIInChI=1S/C14H14FN3OS/c1-20-14-17-3-2-12(18-14)11-6-9(15)4-8-5-10(7-16)19-13(8)11/h2-4,6,10H,5,7,16H2,1H3/t10-/m0/s1
InChIKeyKRPBAXMXVKOUCI-JTQLQIEISA-N
XLogP2.27
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 125168273) is [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is CSc1nccc(-c2cc(F)cc3c2O[C@H](CN)C3)n1.
What is the InChIKey of [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is KRPBAXMXVKOUCI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-20-14-17-3-2-12(18-14)11-6-9(15)4-8-5-10(7-16)19-13(8)11/h2-4,6,10H,5,7,16H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 291.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 125168273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).