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

C17H17FN4OS — CID 57415118

IUPAC(4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cncnc4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H17FN4OS/c1-10-14-7-24-16(19)22-17(14,8-23-10)13-4-11(2-3-15(13)18)12-5-20-9-21-6-12/h2-6,9-10,14H,7-8H2,1H3,(H2,19,22)/t10-,14-,17-/m1/s1
InChIKeyVABXEGDYXSEZSR-LGFNAOKASA-N
MW344.42 g/mol
LogP2.57
Rot. Bonds2

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

(4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 57415118) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID57415118
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name(4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESC[C@H]1OC[C@]2(c3cc(-c4cncnc4)ccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C17H17FN4OS/c1-10-14-7-24-16(19)22-17(14,8-23-10)13-4-11(2-3-15(13)18)12-5-20-9-21-6-12/h2-6,9-10,14H,7-8H2,1H3,(H2,19,22)/t10-,14-,17-/m1/s1
InChIKeyVABXEGDYXSEZSR-LGFNAOKASA-N
XLogP2.57
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-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,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 57415118) is (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is C[C@H]1OC[C@]2(c3cc(-c4cncnc4)ccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is VABXEGDYXSEZSR-LGFNAOKASA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-10-14-7-24-16(19)22-17(14,8-23-10)13-4-11(2-3-15(13)18)12-5-20-9-21-6-12/h2-6,9-10,14H,7-8H2,1H3,(H2,19,22)/t10-,14-,17-/m1/s1.
What are the key properties of (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 344.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 57415118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).