1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H27F3N4O5 — CID 155856591

IUPAC1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-21-9-7-20-8-10-23-12-16(20)3-5-19(6-4-16)14-11-15(22-2)18-13-17-14;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyHCSLWBUMHDGFSV-UHFFFAOYSA-N
MW436.43 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155856591) has the molecular formula C18H27F3N4O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155856591
Molecular FormulaC18H27F3N4O5
Molecular Weight436.43 g/mol
Exact Mass436.19
IUPAC Name1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3.C2HF3O2/c1-21-9-7-20-8-10-23-12-16(20)3-5-19(6-4-16)14-11-15(22-2)18-13-17-14;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3;(H,6,7)
InChIKeyHCSLWBUMHDGFSV-UHFFFAOYSA-N
XLogP1.44
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155856591) is 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCCN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is HCSLWBUMHDGFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.C2HF3O2/c1-21-9-7-20-8-10-23-12-16(20)3-5-19(6-4-16)14-11-15(22-2)18-13-17-14;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 436.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).