2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine

C13H12FN3OS — CID 106601884

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
SMILESCc1nc(C2CSc3ccccc3O2)nc(N)c1F
InChIInChI=1S/C13H12FN3OS/c1-7-11(14)12(15)17-13(16-7)9-6-19-10-5-3-2-4-8(10)18-9/h2-5,9H,6H2,1H3,(H2,15,16,17)
InChIKeyVLXZFHAHXFIKHO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.73
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine (PubChem CID 106601884) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
PubChem CID106601884
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
SMILESCc1nc(C2CSc3ccccc3O2)nc(N)c1F
InChIInChI=1S/C13H12FN3OS/c1-7-11(14)12(15)17-13(16-7)9-6-19-10-5-3-2-4-8(10)18-9/h2-5,9H,6H2,1H3,(H2,15,16,17)
InChIKeyVLXZFHAHXFIKHO-UHFFFAOYSA-N
XLogP2.73
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine (CID 106601884) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine is Cc1nc(C2CSc3ccccc3O2)nc(N)c1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine?
The InChIKey is VLXZFHAHXFIKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-11(14)12(15)17-13(16-7)9-6-19-10-5-3-2-4-8(10)18-9/h2-5,9H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine has a molecular weight of 277.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidin-4-amine is sourced from PubChem (CID 106601884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).