(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C18H19FN4O2S — CID 71268744

IUPAC(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ncccn3)C[C@H]2CS1
InChIInChI=1S/C18H19FN4O2S/c19-15-5-2-1-4-14(15)18-11-25-13(8-12(18)10-26-16(20)23-18)9-24-17-21-6-3-7-22-17/h1-7,12-13H,8-11H2,(H2,20,23)/t12-,13+,18-/m0/s1
InChIKeyHOIHDRHWNUKIQP-JCGVRSQUSA-N
MW374.44 g/mol
LogP2.36
Rot. Bonds4

About (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268744) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268744
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ncccn3)C[C@H]2CS1
InChIInChI=1S/C18H19FN4O2S/c19-15-5-2-1-4-14(15)18-11-25-13(8-12(18)10-26-16(20)23-18)9-24-17-21-6-3-7-22-17/h1-7,12-13H,8-11H2,(H2,20,23)/t12-,13+,18-/m0/s1
InChIKeyHOIHDRHWNUKIQP-JCGVRSQUSA-N
XLogP2.36
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-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 (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268744) is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-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-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ncccn3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HOIHDRHWNUKIQP-JCGVRSQUSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-15-5-2-1-4-14(15)18-11-25-13(8-12(18)10-26-16(20)23-18)9-24-17-21-6-3-7-22-17/h1-7,12-13H,8-11H2,(H2,20,23)/t12-,13+,18-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 374.44 g/mol, XLogP of 2.36, 4 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-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).