3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H28F3N5O3 — CID 118744843

IUPAC3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3cccc(C)n3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c1-16-5-3-6-18(23-16)24-11-7-20(8-12-24)13-17(14-26-2)25(15-20)19-21-9-4-10-22-19;3-2(4,5)1(6)7/h3-6,9-10,17H,7-8,11-15H2,1-2H3;(H,6,7)
InChIKeyOPZACHSVULHXJK-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.33
Rot. Bonds4

About 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744843) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744843
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3cccc(C)n3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O.C2HF3O2/c1-16-5-3-6-18(23-16)24-11-7-20(8-12-24)13-17(14-26-2)25(15-20)19-21-9-4-10-22-19;3-2(4,5)1(6)7/h3-6,9-10,17H,7-8,11-15H2,1-2H3;(H,6,7)
InChIKeyOPZACHSVULHXJK-UHFFFAOYSA-N
XLogP3.33
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744843) is 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(c3cccc(C)n3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OPZACHSVULHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.C2HF3O2/c1-16-5-3-6-18(23-16)24-11-7-20(8-12-24)13-17(14-26-2)25(15-20)19-21-9-4-10-22-19;3-2(4,5)1(6)7/h3-6,9-10,17H,7-8,11-15H2,1-2H3;(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).