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

C18H27F3N4O3 — CID 155844839

IUPAC8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-4-13-10-17-15(18-11-13)20-7-5-16(6-8-20)9-14(12-21-16)19(2)3;3-2(4,5)1(6)7/h10-11,14H,4-9,12H2,1-3H3;(H,6,7)
InChIKeyIHZNORGNFBDARG-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.36
Rot. Bonds3

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

8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155844839) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155844839
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-4-13-10-17-15(18-11-13)20-7-5-16(6-8-20)9-14(12-21-16)19(2)3;3-2(4,5)1(6)7/h10-11,14H,4-9,12H2,1-3H3;(H,6,7)
InChIKeyIHZNORGNFBDARG-UHFFFAOYSA-N
XLogP2.36
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155844839) is 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)CC(N(C)C)CO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IHZNORGNFBDARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-4-13-10-17-15(18-11-13)20-7-5-16(6-8-20)9-14(12-21-16)19(2)3;3-2(4,5)1(6)7/h10-11,14H,4-9,12H2,1-3H3;(H,6,7).
What are the key properties of 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).