3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H31F3N4O4 — CID 118744835

IUPAC3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3cc(OC)ncn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)22-12-18(10-15(22)11-23-3)5-7-21(8-6-18)16-9-17(24-4)20-13-19-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3;(H,6,7)
InChIKeyLLUXJPKAYVCCNQ-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.83
Rot. Bonds5

About 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744835) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744835
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC Name3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(c3cc(OC)ncn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)22-12-18(10-15(22)11-23-3)5-7-21(8-6-18)16-9-17(24-4)20-13-19-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3;(H,6,7)
InChIKeyLLUXJPKAYVCCNQ-UHFFFAOYSA-N
XLogP2.83
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.83
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-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744835) is 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(c3cc(OC)ncn3)CC2)CN1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LLUXJPKAYVCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.C2HF3O2/c1-14(2)22-12-18(10-15(22)11-23-3)5-7-21(8-6-18)16-9-17(24-4)20-13-19-16;3-2(4,5)1(6)7/h9,13-15H,5-8,10-12H2,1-4H3;(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).