4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C21H15F3N6O2S — CID 130339722

IUPAC4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cc(F)cc(F)c1
InChIInChI=1S/C21H15F3N6O2S/c1-11(29-21-16(9-25)20(26)27-10-28-21)18-5-12-3-2-4-17(24)19(12)33(31,32)30(18)15-7-13(22)6-14(23)8-15/h2-8,10-11H,1H3,(H3,26,27,28,29)
InChIKeyILIXMMWHCDPFHS-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.40
Rot. Bonds4

About 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 130339722) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID130339722
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cc(F)cc(F)c1
InChIInChI=1S/C21H15F3N6O2S/c1-11(29-21-16(9-25)20(26)27-10-28-21)18-5-12-3-2-4-17(24)19(12)33(31,32)30(18)15-7-13(22)6-14(23)8-15/h2-8,10-11H,1H3,(H3,26,27,28,29)
InChIKeyILIXMMWHCDPFHS-UHFFFAOYSA-N
XLogP3.40
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 130339722) is 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)C1=Cc2cccc(F)c2S(=O)(=O)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ILIXMMWHCDPFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c1-11(29-21-16(9-25)20(26)27-10-28-21)18-5-12-3-2-4-17(24)19(12)33(31,32)30(18)15-7-13(22)6-14(23)8-15/h2-8,10-11H,1H3,(H3,26,27,28,29).
What are the key properties of 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[2-(3,5-difluorophenyl)-8-fluoro-1,1-dioxo-1λ6,2-benzothiazin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130339722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).