3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H29F3N6O3 — CID 118743451

IUPAC3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3nccn3C)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-23-11-8-20-17(23)13-24-9-4-19(5-10-24)12-16(14-26-2)25(15-19)18-21-6-3-7-22-18;3-2(4,5)1(6)7/h3,6-8,11,16H,4-5,9-10,12-15H2,1-2H3;(H,6,7)
InChIKeyRXUKXHWKXWAUGL-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.35
Rot. Bonds5

About 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743451) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743451
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3nccn3C)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-23-11-8-20-17(23)13-24-9-4-19(5-10-24)12-16(14-26-2)25(15-19)18-21-6-3-7-22-18;3-2(4,5)1(6)7/h3,6-8,11,16H,4-5,9-10,12-15H2,1-2H3;(H,6,7)
InChIKeyRXUKXHWKXWAUGL-UHFFFAOYSA-N
XLogP2.35
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743451) is 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(Cc3nccn3C)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is RXUKXHWKXWAUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C2HF3O2/c1-23-11-8-20-17(23)13-24-9-4-19(5-10-24)12-16(14-26-2)25(15-19)18-21-6-3-7-22-18;3-2(4,5)1(6)7/h3,6-8,11,16H,4-5,9-10,12-15H2,1-2H3;(H,6,7).
What are the key properties of 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 470.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).