8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155840363

IUPAC8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;(H,6,7)
InChIKeyJAIUTWBLMXITEU-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.06
Rot. Bonds6

About 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155840363) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155840363
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;(H,6,7)
InChIKeyJAIUTWBLMXITEU-UHFFFAOYSA-N
XLogP2.06
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155840363) is 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is JAIUTWBLMXITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;(H,6,7).
What are the key properties of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).