8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155839747

IUPAC8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-5-3-18(4-6-22)11-16(14-24-18)21-7-9-23-10-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyKPCAYYMGSVTNCH-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.13
Rot. Bonds3

About 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155839747) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155839747
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-5-3-18(4-6-22)11-16(14-24-18)21-7-9-23-10-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7)
InChIKeyKPCAYYMGSVTNCH-UHFFFAOYSA-N
XLogP2.13
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742777
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 118743009
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
tert-butyl (3S)-4-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazine-1-carboxylate
CID 87058840
(3S)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385578
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
tert-butyl (3S)-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 153194740
4-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155824730
(4S,5R)-4-(methoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826709
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060

Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155839747) is 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)CC(N2CCOCC2)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is KPCAYYMGSVTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-2-15-12-19-17(20-13-15)22-5-3-18(4-6-22)11-16(14-24-18)21-7-9-23-10-8-21;3-2(4,5)1(6)7/h12-13,16H,2-11,14H2,1H3;(H,6,7).
What are the key properties of 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethylpyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).