(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

C17H16F2N4OS — CID 72547574

IUPAC(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
SMILESC1[C@H]2CSC(=N[C@]2(CO[C@H]1C3=NC=NC=C3)C4=C(C=C(C=C4)F)F)N
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)/t10-,15+,17-/m0/s1
InChIKeyRIDGBZAEKGYTQD-FGDXXIHYSA-N
MW362.40 g/mol
LogP1.60
Rot. Bonds2

About (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

(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 (PubChem CID 72547574) has the molecular formula C17H16F2N4OS and a molecular weight of 362.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72547574
Molecular FormulaC17H16F2N4OS
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name(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
SMILESC1[C@H]2CSC(=N[C@]2(CO[C@H]1C3=NC=NC=C3)C4=C(C=C(C=C4)F)F)N
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)/t10-,15+,17-/m0/s1
InChIKeyRIDGBZAEKGYTQD-FGDXXIHYSA-N
XLogP1.60
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity525

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1[C@H]2CSC(=N[C@]2(CO[C@H]1C3=NC=NC=C3)C4=C(C=C(C=C4)F)F)N.
What is the InChIKey of (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?
The InChIKey is RIDGBZAEKGYTQD-FGDXXIHYSA-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)/t10-,15+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.40 g/mol, XLogP of 1.60, 2 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-pyrimidin-4-yl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 72547574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).