2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 155829063

IUPAC2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-10-13(20)19-7-2-4-15(11-19)8-12(9-22-15)18-14-16-5-3-6-17-14;3-2(4,5)1(6)7/h3,5-6,12H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7)
InChIKeySJCGUQIEPJQFMG-UHFFFAOYSA-N
MW420.39 g/mol
LogP1.32
Rot. Bonds4

About 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829063) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155829063
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-10-13(20)19-7-2-4-15(11-19)8-12(9-22-15)18-14-16-5-3-6-17-14;3-2(4,5)1(6)7/h3,5-6,12H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7)
InChIKeySJCGUQIEPJQFMG-UHFFFAOYSA-N
XLogP1.32
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide
CID 118742870
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
2-[[(3aS,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 127022062
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022241
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155829063) is 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJCGUQIEPJQFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-21-10-13(20)19-7-2-4-15(11-19)8-12(9-22-15)18-14-16-5-3-6-17-14;3-2(4,5)1(6)7/h3,5-6,12H,2,4,7-11H2,1H3,(H,16,17,18);(H,6,7).
What are the key properties of 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).