8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C15H20F3N3O6S — CID 155837780

IUPAC8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4S.C2HF3O2/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11;3-2(4,5)1(6)7/h5,9-10H,3-4,6-8H2,1-2H3;(H,6,7)
InChIKeyPRIVERBQOYHIOC-UHFFFAOYSA-N
MW427.40 g/mol
LogP0.76
Rot. Bonds4

About 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155837780) has the molecular formula C15H20F3N3O6S and a molecular weight of 427.40 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155837780
Molecular FormulaC15H20F3N3O6S
Molecular Weight427.40 g/mol
Exact Mass427.10
IUPAC Name8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCOCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O4S.C2HF3O2/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11;3-2(4,5)1(6)7/h5,9-10H,3-4,6-8H2,1-2H3;(H,6,7)
InChIKeyPRIVERBQOYHIOC-UHFFFAOYSA-N
XLogP0.76
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155837780) is 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is COCC1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is PRIVERBQOYHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.C2HF3O2/c1-19-6-10-3-4-21(17,18)13(10)7-16(8-13)11-5-12(20-2)15-9-14-11;3-2(4,5)1(6)7/h5,9-10H,3-4,6-8H2,1-2H3;(H,6,7).
What are the key properties of 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 427.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).