6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N4O2 — CID 118742198

IUPAC6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCCCN3C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-12-9-15-13(16-10-12)18-8-6-14(11-18)5-3-4-7-17(14)2;3-2(4,5)1(6)7/h9-10H,3-8,11H2,1-2H3;(H,6,7)
InChIKeyAOLOKNFIGZBIRH-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.48
Rot. Bonds1

About 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742198) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742198
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCCCN3C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4.C2HF3O2/c1-12-9-15-13(16-10-12)18-8-6-14(11-18)5-3-4-7-17(14)2;3-2(4,5)1(6)7/h9-10H,3-8,11H2,1-2H3;(H,6,7)
InChIKeyAOLOKNFIGZBIRH-UHFFFAOYSA-N
XLogP2.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742198) is 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CCCCN3C)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is AOLOKNFIGZBIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4.C2HF3O2/c1-12-9-15-13(16-10-12)18-8-6-14(11-18)5-3-4-7-17(14)2;3-2(4,5)1(6)7/h9-10H,3-8,11H2,1-2H3;(H,6,7).
What are the key properties of 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 360.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).