(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

C18H18F2N4OS — CID 72543978

IUPAC(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
SMILESCc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C18H18F2N4OS/c1-10-6-22-16(23-7-10)15-4-11-8-26-17(21)24-18(11,9-25-15)13-3-2-12(19)5-14(13)20/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,21,24)/t11-,15+,18-/m0/s1
InChIKeySPUPFMFFTCRYOB-POHZPAGDSA-N
MW376.43 g/mol
LogP3.10
Rot. Bonds2

About (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

(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 (PubChem CID 72543978) 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-(5-methylpyrimidin-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-methylpyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID72543978
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name(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
SMILESCc1cnc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nc1
InChIInChI=1S/C18H18F2N4OS/c1-10-6-22-16(23-7-10)15-4-11-8-26-17(21)24-18(11,9-25-15)13-3-2-12(19)5-14(13)20/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,21,24)/t11-,15+,18-/m0/s1
InChIKeySPUPFMFFTCRYOB-POHZPAGDSA-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-(5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 72543978) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc([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-methylpyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is SPUPFMFFTCRYOB-POHZPAGDSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-10-6-22-16(23-7-10)15-4-11-8-26-17(21)24-18(11,9-25-15)13-3-2-12(19)5-14(13)20/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,21,24)/t11-,15+,18-/m0/s1.
What are the key properties of (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?
(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 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-(5-methylpyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 72543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).