8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C16H23F3N4O3 — CID 118742777

IUPAC8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCOC3(CCCN(C)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-12-8-15-13(16-9-12)18-6-7-19-14(11-18)4-3-5-17(2)10-14;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyAVFLQDVKCZUMPS-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.72
Rot. Bonds1

About 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118742777) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118742777
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCOC3(CCCN(C)C3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.C2HF3O2/c1-12-8-15-13(16-9-12)18-6-7-19-14(11-18)4-3-5-17(2)10-14;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyAVFLQDVKCZUMPS-UHFFFAOYSA-N
XLogP1.72
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118742777) is 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCOC3(CCCN(C)C3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AVFLQDVKCZUMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O.C2HF3O2/c1-12-8-15-13(16-9-12)18-6-7-19-14(11-18)4-3-5-17(2)10-14;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).