1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 118742720

IUPAC1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-20-13-12-19-9-2-4-15(19)5-10-18(11-6-15)14-16-7-3-8-17-14;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-13H2,1H3;(H,6,7)
InChIKeyLFWAARJMQRSBMP-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.19
Rot. Bonds4

About 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742720) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742720
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-20-13-12-19-9-2-4-15(19)5-10-18(11-6-15)14-16-7-3-8-17-14;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-13H2,1H3;(H,6,7)
InChIKeyLFWAARJMQRSBMP-UHFFFAOYSA-N
XLogP2.19
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742720) is 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LFWAARJMQRSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-20-13-12-19-9-2-4-15(19)5-10-18(11-6-15)14-16-7-3-8-17-14;3-2(4,5)1(6)7/h3,7-8H,2,4-6,9-13H2,1H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).