7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 155825950

IUPAC7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-2-16-10-6-12(17-7-10)8-15(9-12)11-13-4-3-5-14-11;3-2(4,5)1(6)7/h3-5,10H,2,6-9H2,1H3;(H,6,7)
InChIKeyYHBSVXQZZNQOSC-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.21
Rot. Bonds3

About 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155825950) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155825950
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-2-16-10-6-12(17-7-10)8-15(9-12)11-13-4-3-5-14-11;3-2(4,5)1(6)7/h3-5,10H,2,6-9H2,1H3;(H,6,7)
InChIKeyYHBSVXQZZNQOSC-UHFFFAOYSA-N
XLogP2.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155825950) is 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is YHBSVXQZZNQOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c1-2-16-10-6-12(17-7-10)8-15(9-12)11-13-4-3-5-14-11;3-2(4,5)1(6)7/h3-5,10H,2,6-9H2,1H3;(H,6,7).
What are the key properties of 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).