2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 118742449

IUPAC2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-21-12-11-18-8-3-15(13(18)20)4-9-19(10-5-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2,6-7H,3-5,8-12H2,1H3;(H,6,7)
InChIKeyONJNZBOYWFPGOK-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.58
Rot. Bonds4

About 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742449) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742449
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-21-12-11-18-8-3-15(13(18)20)4-9-19(10-5-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2,6-7H,3-5,8-12H2,1H3;(H,6,7)
InChIKeyONJNZBOYWFPGOK-UHFFFAOYSA-N
XLogP1.58
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742449) is 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCN(c3ncccn3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ONJNZBOYWFPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-21-12-11-18-8-3-15(13(18)20)4-9-19(10-5-15)14-16-6-2-7-17-14;3-2(4,5)1(6)7/h2,6-7H,3-5,8-12H2,1H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).