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

C14H14FN3OS — CID 106601885

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(C2CSc3ccccc3O2)nc(C)c1F
InChIInChI=1S/C14H14FN3OS/c1-8-12(15)14(16-2)18-13(17-8)10-7-20-11-6-4-3-5-9(11)19-10/h3-6,10H,7H2,1-2H3,(H,16,17,18)
InChIKeyLANSPQYPUBAGAJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.19
Rot. Bonds2

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

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine (PubChem CID 106601885) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
PubChem CID106601885
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(C2CSc3ccccc3O2)nc(C)c1F
InChIInChI=1S/C14H14FN3OS/c1-8-12(15)14(16-2)18-13(17-8)10-7-20-11-6-4-3-5-9(11)19-10/h3-6,10H,7H2,1-2H3,(H,16,17,18)
InChIKeyLANSPQYPUBAGAJ-UHFFFAOYSA-N
XLogP3.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.19
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-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine (CID 106601885) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine is CNc1nc(C2CSc3ccccc3O2)nc(C)c1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine?
The InChIKey is LANSPQYPUBAGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-8-12(15)14(16-2)18-13(17-8)10-7-20-11-6-4-3-5-9(11)19-10/h3-6,10H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-N,6-dimethylpyrimidin-4-amine has a molecular weight of 291.35 g/mol, XLogP of 3.19, 2 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-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 106601885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).