2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H25F3N4O6 — CID 155861702

IUPAC2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4.C2HF3O2/c1-19(2)15(21)8-23-12-4-5-24-16(7-12)9-20(10-16)13-6-14(22-3)18-11-17-13;3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;(H,6,7)
InChIKeyVIXWDVLFYNEBRE-UHFFFAOYSA-N
MW450.41 g/mol
LogP0.96
Rot. Bonds5

About 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155861702) has the molecular formula C18H25F3N4O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155861702
Molecular FormulaC18H25F3N4O6
Molecular Weight450.41 g/mol
Exact Mass450.17
IUPAC Name2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(CC(OCC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O4.C2HF3O2/c1-19(2)15(21)8-23-12-4-5-24-16(7-12)9-20(10-16)13-6-14(22-3)18-11-17-13;3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;(H,6,7)
InChIKeyVIXWDVLFYNEBRE-UHFFFAOYSA-N
XLogP0.96
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155861702) is 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CC(OCC(=O)N(C)C)CCO3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VIXWDVLFYNEBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.C2HF3O2/c1-19(2)15(21)8-23-12-4-5-24-16(7-12)9-20(10-16)13-6-14(22-3)18-11-17-13;3-2(4,5)1(6)7/h6,11-12H,4-5,7-10H2,1-3H3;(H,6,7).
What are the key properties of 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).