4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H24F3N3O4 — CID 155836267

IUPAC4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-19-11-3-13-4-12-20-15(13)5-9-18(10-6-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,3-6,9-12H2,1H3;(H,6,7)
InChIKeyDMCFFVMYOQXMGO-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.52
Rot. Bonds4

About 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155836267) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155836267
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2.C2HF3O2/c1-19-11-3-13-4-12-20-15(13)5-9-18(10-6-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,3-6,9-12H2,1H3;(H,6,7)
InChIKeyDMCFFVMYOQXMGO-UHFFFAOYSA-N
XLogP2.52
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022925

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155836267) is 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCC1CCOC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is DMCFFVMYOQXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C2HF3O2/c1-19-11-3-13-4-12-20-15(13)5-9-18(10-6-15)14-16-7-2-8-17-14;3-2(4,5)1(6)7/h2,7-8,13H,3-6,9-12H2,1H3;(H,6,7).
What are the key properties of 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).