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

C18H18F2N4OS — CID 86343335

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIInChI=1S/C18H18F2N4OS/c1-10-22-6-11(7-23-10)16-4-12-8-26-17(21)24-18(12,9-25-16)14-3-2-13(19)5-15(14)20/h2-3,5-7,12,16H,4,8-9H2,1H3,(H2,21,24)/t12-,16+,18-/m0/s1
InChIKeyNXWRDGYXAULZIN-XZOAIXRZSA-N
MW376.43 g/mol
LogP3.10
Rot. Bonds2

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343335) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343335
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIInChI=1S/C18H18F2N4OS/c1-10-22-6-11(7-23-10)16-4-12-8-26-17(21)24-18(12,9-25-16)14-3-2-13(19)5-15(14)20/h2-3,5-7,12,16H,4,8-9H2,1H3,(H2,21,24)/t12-,16+,18-/m0/s1
InChIKeyNXWRDGYXAULZIN-XZOAIXRZSA-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

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-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-methylpyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72543978
(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
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72547574
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72547575
(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
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343339
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343524
(6R,8aS)-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 91819730
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71268744
(4R,4aR,8aS)-8a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71277799
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-pyrimidin-5-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343336
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-imidazo[1,2-a]pyrimidin-2-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343525

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343335) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1ncc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is NXWRDGYXAULZIN-XZOAIXRZSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-10-22-6-11(7-23-10)16-4-12-8-26-17(21)24-18(12,9-25-16)14-3-2-13(19)5-15(14)20/h2-3,5-7,12,16H,4,8-9H2,1H3,(H2,21,24)/t12-,16+,18-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-5-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).