8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C18H18F2N4OS — CID 123552780

IUPAC8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1nccc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)n1
InChIInChI=1S/C18H18F2N4OS/c1-10-22-5-4-15(23-10)16-6-11-8-26-17(21)24-18(11,9-25-16)13-3-2-12(19)7-14(13)20/h2-5,7,11,16H,6,8-9H2,1H3,(H2,21,24)
InChIKeyNCFZOHVZLVQZGK-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.10
Rot. Bonds2

About 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 123552780) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID123552780
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1nccc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)n1
InChIInChI=1S/C18H18F2N4OS/c1-10-22-5-4-15(23-10)16-6-11-8-26-17(21)24-18(11,9-25-16)13-3-2-12(19)7-14(13)20/h2-5,7,11,16H,6,8-9H2,1H3,(H2,21,24)
InChIKeyNCFZOHVZLVQZGK-UHFFFAOYSA-N
XLogP3.10
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 123552780) is 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1nccc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)n1.
What is the InChIKey of 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is NCFZOHVZLVQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-10-22-5-4-15(23-10)16-6-11-8-26-17(21)24-18(11,9-25-16)13-3-2-12(19)7-14(13)20/h2-5,7,11,16H,6,8-9H2,1H3,(H2,21,24).
What are the key properties of 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 376.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 123552780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).