(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine

C17H16F2N4OS — CID 50903048

IUPAC(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCOC[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-14-4-15(19)13(3-12(14)10-5-21-9-22-6-10)17-1-2-24-7-11(17)8-25-16(20)23-17/h3-6,9,11H,1-2,7-8H2,(H2,20,23)/t11-,17-/m0/s1
InChIKeyRENWWEUSGUDRJT-GTNSWQLSSA-N
MW362.41 g/mol
LogP2.72
Rot. Bonds2

About (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine

(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine (PubChem CID 50903048) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
PubChem CID50903048
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCOC[C@H]2CS1
InChIInChI=1S/C17H16F2N4OS/c18-14-4-15(19)13(3-12(14)10-5-21-9-22-6-10)17-1-2-24-7-11(17)8-25-16(20)23-17/h3-6,9,11H,1-2,7-8H2,(H2,20,23)/t11-,17-/m0/s1
InChIKeyRENWWEUSGUDRJT-GTNSWQLSSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine (CID 50903048) is (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)CCOC[C@H]2CS1.
What is the InChIKey of (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
The InChIKey is RENWWEUSGUDRJT-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c18-14-4-15(19)13(3-12(14)10-5-21-9-22-6-10)17-1-2-24-7-11(17)8-25-16(20)23-17/h3-6,9,11H,1-2,7-8H2,(H2,20,23)/t11-,17-/m0/s1.
What are the key properties of (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine?
(4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine has a molecular weight of 362.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine is sourced from PubChem (CID 50903048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).