(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C13H17F2N3OS — CID 118441199

IUPAC(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOC[C@H]1SC(N)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F
InChIInChI=1S/C13H17F2N3OS/c1-13(8-5-7(16)3-4-9(8)14)11(15)10(6-19-2)20-12(17)18-13/h3-5,10-11H,6,16H2,1-2H3,(H2,17,18)/t10-,11+,13-/m1/s1
InChIKeyORZVGODIVIPLBT-NTZNESFSSA-N
MW301.36 g/mol
LogP2.04
Rot. Bonds3

About (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 118441199) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID118441199
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCOC[C@H]1SC(N)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F
InChIInChI=1S/C13H17F2N3OS/c1-13(8-5-7(16)3-4-9(8)14)11(15)10(6-19-2)20-12(17)18-13/h3-5,10-11H,6,16H2,1-2H3,(H2,17,18)/t10-,11+,13-/m1/s1
InChIKeyORZVGODIVIPLBT-NTZNESFSSA-N
XLogP2.04
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 118441199) is (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is COC[C@H]1SC(N)=N[C@](C)(c2cc(N)ccc2F)[C@H]1F.
What is the InChIKey of (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is ORZVGODIVIPLBT-NTZNESFSSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-13(8-5-7(16)3-4-9(8)14)11(15)10(6-19-2)20-12(17)18-13/h3-5,10-11H,6,16H2,1-2H3,(H2,17,18)/t10-,11+,13-/m1/s1.
What are the key properties of (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 301.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-(5-amino-2-fluorophenyl)-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 118441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).