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

C16H14F2N4OS — CID 58102213

IUPAC(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)COC[C@H]2CS1
InChIInChI=1S/C16H14F2N4OS/c17-13-2-14(18)12(1-11(13)9-3-20-8-21-4-9)16-7-23-5-10(16)6-24-15(19)22-16/h1-4,8,10H,5-7H2,(H2,19,22)/t10-,16-/m0/s1
InChIKeyQHBAUPOOYRGPCQ-QFYYESIMSA-N
MW348.38 g/mol
LogP2.33
Rot. Bonds2

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

(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 58102213) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID58102213
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)COC[C@H]2CS1
InChIInChI=1S/C16H14F2N4OS/c17-13-2-14(18)12(1-11(13)9-3-20-8-21-4-9)16-7-23-5-10(16)6-24-15(19)22-16/h1-4,8,10H,5-7H2,(H2,19,22)/t10-,16-/m0/s1
InChIKeyQHBAUPOOYRGPCQ-QFYYESIMSA-N
XLogP2.33
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 58102213) is (4aS,7aS)-7a-(2,4-difluoro-5-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-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(-c4cncnc4)c(F)cc3F)COC[C@H]2CS1.
What is the InChIKey of (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is QHBAUPOOYRGPCQ-QFYYESIMSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c17-13-2-14(18)12(1-11(13)9-3-20-8-21-4-9)16-7-23-5-10(16)6-24-15(19)22-16/h1-4,8,10H,5-7H2,(H2,19,22)/t10-,16-/m0/s1.
What are the key properties of (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 348.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 58102213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).