2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155839231

IUPAC2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC4CCOCC4)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-21-16-6-15(18-12-19-16)20-10-17(11-20)7-14(9-24-17)23-8-13-2-4-22-5-3-13;3-2(4,5)1(6)7/h6,12-14H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyCHZXNAGZTAFLFB-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.63
Rot. Bonds5

About 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155839231) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155839231
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC4CCOCC4)CS3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-21-16-6-15(18-12-19-16)20-10-17(11-20)7-14(9-24-17)23-8-13-2-4-22-5-3-13;3-2(4,5)1(6)7/h6,12-14H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyCHZXNAGZTAFLFB-UHFFFAOYSA-N
XLogP2.63
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155839231) is 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(OCC4CCOCC4)CS3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is CHZXNAGZTAFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-21-16-6-15(18-12-19-16)20-10-17(11-20)7-14(9-24-17)23-8-13-2-4-22-5-3-13;3-2(4,5)1(6)7/h6,12-14H,2-5,7-11H2,1H3;(H,6,7).
What are the key properties of 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxypyrimidin-4-yl)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).