2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 118745405

IUPAC2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-20-11-10-18-9-5-15(12-18)4-2-8-19(13-15)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7H,2,4-5,8-13H2,1H3;(H,6,7)
InChIKeyIQBZVUMHNLDAFV-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.05
Rot. Bonds4

About 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118745405) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118745405
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-20-11-10-18-9-5-15(12-18)4-2-8-19(13-15)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7H,2,4-5,8-13H2,1H3;(H,6,7)
InChIKeyIQBZVUMHNLDAFV-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118745405) is 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is IQBZVUMHNLDAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-20-11-10-18-9-5-15(12-18)4-2-8-19(13-15)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7H,2,4-5,8-13H2,1H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).