11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C18H27F3N4O3 — CID 155860436

IUPAC11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(c3ncc(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-19-7-8-21-13-16(11-19)5-4-6-20(12-16)15-17-9-14(2)10-18-15;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyXWGCWKCLGNFPSC-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.36
Rot. Bonds2

About 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155860436) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID155860436
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC2(CCCN(c3ncc(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-3-19-7-8-21-13-16(11-19)5-4-6-20(12-16)15-17-9-14(2)10-18-15;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7)
InChIKeyXWGCWKCLGNFPSC-UHFFFAOYSA-N
XLogP2.36
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846787
2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498
2-cyclopropylsulfonyl-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155853538
10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825045
10-(5-methylpyrimidin-2-yl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070760
(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472103
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
[(6S)-11-ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrrolidin-1-ylmethanone
CID 97372902
1-[(6S)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]propan-1-one
CID 97398116
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155860436) is 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CCN1CCOCC2(CCCN(c3ncc(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is XWGCWKCLGNFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-3-19-7-8-21-13-16(11-19)5-4-6-20(12-16)15-17-9-14(2)10-18-15;3-2(4,5)1(6)7/h9-10H,3-8,11-13H2,1-2H3;(H,6,7).
What are the key properties of 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).