2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 118743458

IUPAC2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-23-11-14-10-17(13-21(14)16-18-6-3-7-19-16)4-8-20(9-5-17)15(22)12-24-2;3-2(4,5)1(6)7/h3,6-7,14H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyVILBAMHJJRKALZ-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.59
Rot. Bonds5

About 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743458) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743458
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-23-11-14-10-17(13-21(14)16-18-6-3-7-19-16)4-8-20(9-5-17)15(22)12-24-2;3-2(4,5)1(6)7/h3,6-7,14H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyVILBAMHJJRKALZ-UHFFFAOYSA-N
XLogP1.59
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VILBAMHJJRKALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-23-11-14-10-17(13-21(14)16-18-6-3-7-19-16)4-8-20(9-5-17)15(22)12-24-2;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 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).