1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O5 — CID 155840169

IUPAC1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(C)=O)CC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-13(22)21-9-14(10-23-2)17(11-21)4-6-20(7-5-17)15-8-16(24-3)19-12-18-15;3-2(4,5)1(6)7/h8,12,14H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyTUPJPURFGYPCJA-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840169) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155840169
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Name1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(C)=O)CC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O3.C2HF3O2/c1-13(22)21-9-14(10-23-2)17(11-21)4-6-20(7-5-17)15-8-16(24-3)19-12-18-15;3-2(4,5)1(6)7/h8,12,14H,4-7,9-11H2,1-3H3;(H,6,7)
InChIKeyTUPJPURFGYPCJA-UHFFFAOYSA-N
XLogP1.83
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155840169) is 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is COCC1CN(C(C)=O)CC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is TUPJPURFGYPCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.C2HF3O2/c1-13(22)21-9-14(10-23-2)17(11-21)4-6-20(7-5-17)15-8-16(24-3)19-12-18-15;3-2(4,5)1(6)7/h8,12,14H,4-7,9-11H2,1-3H3;(H,6,7).
What are the key properties of 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).