(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

C17H16F2N4OS — CID 86343336

IUPAC(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
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncnc3)C[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-12-1-2-13(14(19)4-12)17-8-24-15(10-5-21-9-22-6-10)3-11(17)7-25-16(20)23-17/h1-2,4-6,9,11,15H,3,7-8H2,(H2,20,23)/t11-,15+,17-/m0/s1
InChIKeyAGVSEJHWLJHZMN-CXMBCZLWSA-N
MW362.41 g/mol
LogP2.79
Rot. Bonds2

About (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

(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 (PubChem CID 86343336) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86343336
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(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
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncnc3)C[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-12-1-2-13(14(19)4-12)17-8-24-15(10-5-21-9-22-6-10)3-11(17)7-25-16(20)23-17/h1-2,4-6,9,11,15H,3,7-8H2,(H2,20,23)/t11-,15+,17-/m0/s1
InChIKeyAGVSEJHWLJHZMN-CXMBCZLWSA-N
XLogP2.79
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cncnc3)C[C@H]2CS1.
What is the InChIKey of (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?
The InChIKey is AGVSEJHWLJHZMN-CXMBCZLWSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-12-1-2-13(14(19)4-12)17-8-24-15(10-5-21-9-22-6-10)3-11(17)7-25-16(20)23-17/h1-2,4-6,9,11,15H,3,7-8H2,(H2,20,23)/t11-,15+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.41 g/mol, XLogP of 2.79, 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-pyrimidin-5-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).