N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155851930

IUPACN,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCCC1CCOC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20(2)15(22)11-23-8-4-14-5-9-24-17(10-14)12-21(13-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,14H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyURDUWMCOTQLWEE-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.59
Rot. Bonds6

About N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155851930) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155851930
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC NameN,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCCC1CCOC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-20(2)15(22)11-23-8-4-14-5-9-24-17(10-14)12-21(13-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,14H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyURDUWMCOTQLWEE-UHFFFAOYSA-N
XLogP1.59
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 124785922
2-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 124785923
2-[2-[(8R)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-N,N-dimethylacetamide
CID 124804003
2-[2-[(8S)-2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-N,N-dimethylacetamide
CID 124804004
2-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-N,N-dimethylacetamide
CID 131649835
2-[2-[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 133137444
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155827466
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
2-[(1-Methylpyrazol-4-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832917

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid (CID 155851930) is N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COCCC1CCOC2(C1)CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is URDUWMCOTQLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-20(2)15(22)11-23-8-4-14-5-9-24-17(10-14)12-21(13-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,14H,4-5,8-13H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-8-yl)ethoxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).