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

C18H18F2N4O2S — CID 86343334

IUPAC(4aR,6R,8aS)-8a-(2,4-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(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C18H18F2N4O2S/c1-25-12-6-22-16(23-7-12)15-4-10-8-27-17(21)24-18(10,9-26-15)13-3-2-11(19)5-14(13)20/h2-3,5-7,10,15H,4,8-9H2,1H3,(H2,21,24)/t10-,15+,18-/m0/s1
InChIKeyOAQHRRNHJUTEMP-VDYXNGCNSA-N
MW392.43 g/mol
LogP2.80
Rot. Bonds3

About (4aR,6R,8aS)-8a-(2,4-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-(2,4-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343334) has the molecular formula C18H18F2N4O2S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-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-(2,4-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343334
Molecular FormulaC18H18F2N4O2S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name(4aR,6R,8aS)-8a-(2,4-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(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C18H18F2N4O2S/c1-25-12-6-22-16(23-7-12)15-4-10-8-27-17(21)24-18(10,9-26-15)13-3-2-11(19)5-14(13)20/h2-3,5-7,10,15H,4,8-9H2,1H3,(H2,21,24)/t10-,15+,18-/m0/s1
InChIKeyOAQHRRNHJUTEMP-VDYXNGCNSA-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-(2,4-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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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-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-(2,4-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343334) is (4aR,6R,8aS)-8a-(2,4-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-(2,4-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-(2,4-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(c3ccc(F)cc3F)CO2)nc1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methoxypyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is OAQHRRNHJUTEMP-VDYXNGCNSA-N. The full InChI is InChI=1S/C18H18F2N4O2S/c1-25-12-6-22-16(23-7-12)15-4-10-8-27-17(21)24-18(10,9-26-15)13-3-2-11(19)5-14(13)20/h2-3,5-7,10,15H,4,8-9H2,1H3,(H2,21,24)/t10-,15+,18-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-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-(2,4-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-(2,4-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 86343334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).