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

C18H27F3N4O5S — CID 118743453

IUPAC8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,14H,3,5-6,9-13H2,1-2H3;(H,6,7)
InChIKeyOWKLGBJCZJDOQL-UHFFFAOYSA-N
MW468.50 g/mol
LogP1.77
Rot. Bonds5

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

8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743453) has the molecular formula C18H27F3N4O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743453
Molecular FormulaC18H27F3N4O5S
Molecular Weight468.50 g/mol
Exact Mass468.17
IUPAC Name8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O3S.C2HF3O2/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,14H,3,5-6,9-13H2,1-2H3;(H,6,7)
InChIKeyOWKLGBJCZJDOQL-UHFFFAOYSA-N
XLogP1.77
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743453) is 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is OWKLGBJCZJDOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.C2HF3O2/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,14H,3,5-6,9-13H2,1-2H3;(H,6,7).
What are the key properties of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).