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

C18H18F2N4O2S — CID 90344827

IUPAC(4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cccc(F)c3F)CO2)nc1
InChIInChI=1S/C18H18F2N4O2S/c1-25-11-6-22-16(23-7-11)14-5-10-8-27-17(21)24-18(10,9-26-14)12-3-2-4-13(19)15(12)20/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,21,24)/t10-,14+,18-/m0/s1
InChIKeyZTVFELGPJQHWQL-LWGAZXOISA-N
MW392.43 g/mol
LogP2.80
Rot. Bonds3

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

(4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 90344827) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID90344827
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name(4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cccc(F)c3F)CO2)nc1
InChIInChI=1S/C18H18F2N4O2S/c1-25-11-6-22-16(23-7-11)14-5-10-8-27-17(21)24-18(10,9-26-14)12-3-2-4-13(19)15(12)20/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,21,24)/t10-,14+,18-/m0/s1
InChIKeyZTVFELGPJQHWQL-LWGAZXOISA-N
XLogP2.80
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoropyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72543979
8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 78058509
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 78321049
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91757962
8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 90332363
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91819735
N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046
5-[2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1-methylpyridin-2-one
CID 123147849
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 144649597
(4aR,6R,8aS)-6-cyclopropyl-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 75593344
6-cyclopropyl-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 123956051
8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 90332253

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 90344827) is (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is COc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cccc(F)c3F)CO2)nc1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ZTVFELGPJQHWQL-LWGAZXOISA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-25-11-6-22-16(23-7-11)14-5-10-8-27-17(21)24-18(10,9-26-14)12-3-2-4-13(19)15(12)20/h2-4,6-7,10,14H,5,8-9H2,1H3,(H2,21,24)/t10-,14+,18-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 392.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,3-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 90344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).