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

C15H16FN3OS — CID 106601886

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine
SMILESCCNc1nc(C2CSc3ccccc3O2)nc(C)c1F
InChIInChI=1S/C15H16FN3OS/c1-3-17-15-13(16)9(2)18-14(19-15)11-8-21-12-7-5-4-6-10(12)20-11/h4-7,11H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyWLLUNOIYRDDQNC-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.58
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine (PubChem CID 106601886) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine
PubChem CID106601886
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine
SMILESCCNc1nc(C2CSc3ccccc3O2)nc(C)c1F
InChIInChI=1S/C15H16FN3OS/c1-3-17-15-13(16)9(2)18-14(19-15)11-8-21-12-7-5-4-6-10(12)20-11/h4-7,11H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyWLLUNOIYRDDQNC-UHFFFAOYSA-N
XLogP3.58
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.58
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)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine (CID 106601886) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine is CCNc1nc(C2CSc3ccccc3O2)nc(C)c1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine?
The InChIKey is WLLUNOIYRDDQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-3-17-15-13(16)9(2)18-14(19-15)11-8-21-12-7-5-4-6-10(12)20-11/h4-7,11H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine has a molecular weight of 305.38 g/mol, XLogP of 3.58, 3 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)-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine is sourced from PubChem (CID 106601886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).