N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155840370

IUPACN,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(11-20-15)18(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;(H,6,7)
InChIKeyWWUUQCODIRQCCR-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.11
Rot. Bonds2

About N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155840370) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155840370
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC NameN,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(11-20-15)18(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;(H,6,7)
InChIKeyWWUUQCODIRQCCR-UHFFFAOYSA-N
XLogP2.11
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155857780
8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131649217
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840163
8-(5-ethylpyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155848807
8-(furan-3-ylmethyl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847498
2-methyl-N-[(3S)-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 97490595
2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-pyrrolidin-1-ylethanone
CID 131639011
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743030
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
[(3S)-3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone
CID 97450581

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155840370) is N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WWUUQCODIRQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(11-20-15)18(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).