2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O6 — CID 155833415

IUPAC2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-20-9-7-18-6-3-15(11-18)12-19(8-10-21-13-15)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5H,3,6-13H2,1H3;2*(H,6,7)
InChIKeyYSQOYODESBFGNF-UHFFFAOYSA-N
MW520.43 g/mol
LogP1.92
Rot. Bonds4

About 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833415) has the molecular formula C19H26F6N4O6 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833415
Molecular FormulaC19H26F6N4O6
Molecular Weight520.43 g/mol
Exact Mass520.18
IUPAC Name2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.2C2HF3O2/c1-20-9-7-18-6-3-15(11-18)12-19(8-10-21-13-15)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5H,3,6-13H2,1H3;2*(H,6,7)
InChIKeyYSQOYODESBFGNF-UHFFFAOYSA-N
XLogP1.92
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155833415) is 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YSQOYODESBFGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.2C2HF3O2/c1-20-9-7-18-6-3-15(11-18)12-19(8-10-21-13-15)14-16-4-2-5-17-14;2*3-2(4,5)1(6)7/h2,4-5H,3,6-13H2,1H3;2*(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 520.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).