[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O5 — CID 155846649

IUPAC[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-9-22-13-18(11-15(22)12-25-2)4-7-21(8-5-18)17(23)16-3-6-19-14-20-16;3-2(4,5)1(6)7/h3,6,14-15H,4-5,7-13H2,1-2H3;(H,6,7)
InChIKeyXQKPVLWNDWPSPK-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.70
Rot. Bonds6

About [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155846649) has the molecular formula C20H29F3N4O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155846649
Molecular FormulaC20H29F3N4O5
Molecular Weight462.47 g/mol
Exact Mass462.21
IUPAC Name[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-9-22-13-18(11-15(22)12-25-2)4-7-21(8-5-18)17(23)16-3-6-19-14-20-16;3-2(4,5)1(6)7/h3,6,14-15H,4-5,7-13H2,1-2H3;(H,6,7)
InChIKeyXQKPVLWNDWPSPK-UHFFFAOYSA-N
XLogP1.70
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155846649) is [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is COCCN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COC.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XQKPVLWNDWPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C2HF3O2/c1-24-10-9-22-13-18(11-15(22)12-25-2)4-7-21(8-5-18)17(23)16-3-6-19-14-20-16;3-2(4,5)1(6)7/h3,6,14-15H,4-5,7-13H2,1-2H3;(H,6,7).
What are the key properties of [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).