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

C17H16F2N4OS — CID 123378407

IUPAC8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)cc3F)COC(c3ccncn3)CC2CS1
InChIInChI=1S/C17H16F2N4OS/c18-11-1-2-12(13(19)6-11)17-8-24-15(14-3-4-21-9-22-14)5-10(17)7-25-16(20)23-17/h1-4,6,9-10,15H,5,7-8H2,(H2,20,23)
InChIKeyRIDGBZAEKGYTQD-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.79
Rot. Bonds2

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

8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 123378407) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID123378407
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)cc3F)COC(c3ccncn3)CC2CS1
InChIInChI=1S/C17H16F2N4OS/c18-11-1-2-12(13(19)6-11)17-8-24-15(14-3-4-21-9-22-14)5-10(17)7-25-16(20)23-17/h1-4,6,9-10,15H,5,7-8H2,(H2,20,23)
InChIKeyRIDGBZAEKGYTQD-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 123378407) is 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=NC2(c3ccc(F)cc3F)COC(c3ccncn3)CC2CS1.
What is the InChIKey of 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is RIDGBZAEKGYTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-11-1-2-12(13(19)6-11)17-8-24-15(14-3-4-21-9-22-14)5-10(17)7-25-16(20)23-17/h1-4,6,9-10,15H,5,7-8H2,(H2,20,23).
What are the key properties of 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
8a-(2,4-difluorophenyl)-6-pyrimidin-4-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 8a-(2,4-difluorophenyl)-6-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 123378407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).