8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O6 — CID 118746393

IUPAC8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;2*3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;2*(H,6,7)
InChIKeyDNHKGAILVYWUOP-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.70
Rot. Bonds6

About 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746393) has the molecular formula C21H30F6N4O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746393
Molecular FormulaC21H30F6N4O6
Molecular Weight548.48 g/mol
Exact Mass548.21
IUPAC Name8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;2*3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;2*(H,6,7)
InChIKeyDNHKGAILVYWUOP-UHFFFAOYSA-N
XLogP2.70
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746393) is 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DNHKGAILVYWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.2C2HF3O2/c1-22-11-10-20-8-4-17(5-9-20)12-15(13-23-2)21(14-17)16-18-6-3-7-19-16;2*3-2(4,5)1(6)7/h3,6-7,15H,4-5,8-14H2,1-2H3;2*(H,6,7).
What are the key properties of 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).