4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H26F3N3O5 — CID 155827144

IUPAC4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-20-9-3-13-4-10-22-16(13)5-7-19(8-6-16)14-11-15(21-2)18-12-17-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyXDBZOVUJPIRBLH-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.53
Rot. Bonds5

About 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155827144) has the molecular formula C18H26F3N3O5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155827144
Molecular FormulaC18H26F3N3O5
Molecular Weight421.42 g/mol
Exact Mass421.18
IUPAC Name4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3.C2HF3O2/c1-20-9-3-13-4-10-22-16(13)5-7-19(8-6-16)14-11-15(21-2)18-12-17-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyXDBZOVUJPIRBLH-UHFFFAOYSA-N
XLogP2.53
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022478
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
2-[1-(6-Ethoxypyrimidin-4-YL)piperidin-4-YL]-1,1,1-trifluoropropan-2-OL
CID 86797898
(2S)-2-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 97817543
(2R)-2-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 97817544
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155833207
4-(2-Methoxyethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836267
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155837206

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155827144) is 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCC1CCOC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XDBZOVUJPIRBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.C2HF3O2/c1-20-9-3-13-4-10-22-16(13)5-7-19(8-6-16)14-11-15(21-2)18-12-17-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).