(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C16H15FN4OS — CID 50903136

IUPAC(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)c(-c4cncnc4)c3)COC[C@H]2CS1
InChIInChI=1S/C16H15FN4OS/c17-14-2-1-11(3-13(14)10-4-19-9-20-5-10)16-8-22-6-12(16)7-23-15(18)21-16/h1-5,9,12H,6-8H2,(H2,18,21)/t12-,16+/m0/s1
InChIKeyMKVBYOWXOFVFJY-BLLLJJGKSA-N
MW330.39 g/mol
LogP2.19
Rot. Bonds2

About (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 50903136) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID50903136
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)c(-c4cncnc4)c3)COC[C@H]2CS1
InChIInChI=1S/C16H15FN4OS/c17-14-2-1-11(3-13(14)10-4-19-9-20-5-10)16-8-22-6-12(16)7-23-15(18)21-16/h1-5,9,12H,6-8H2,(H2,18,21)/t12-,16+/m0/s1
InChIKeyMKVBYOWXOFVFJY-BLLLJJGKSA-N
XLogP2.19
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 50903136) is (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)c(-c4cncnc4)c3)COC[C@H]2CS1.
What is the InChIKey of (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MKVBYOWXOFVFJY-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-14-2-1-11(3-13(14)10-4-19-9-20-5-10)16-8-22-6-12(16)7-23-15(18)21-16/h1-5,9,12H,6-8H2,(H2,18,21)/t12-,16+/m0/s1.
What are the key properties of (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 330.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7a-(4-fluoro-3-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 50903136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).