N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N5O4 — CID 155840866

About N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840866) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155840866
• Molecular Formula: C17H24F3N5O4
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.18
• IUPAC Name: N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N5O2.C2HF3O2/c1-19(2)14(21)20-8-3-5-15(11-20)9-12(10-22-15)18-13-16-6-4-7-17-13;3-2(4,5)1(6)7/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,16,17,18);(H,6,7)
• InChIKey: HBSAJKNNWVONNQ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.40
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155840866) is N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HBSAJKNNWVONNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2.C2HF3O2/c1-19(2)14(21)20-8-3-5-15(11-20)9-12(10-22-15)18-13-16-6-4-7-17-13;3-2(4,5)1(6)7/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,16,17,18);(H,6,7).

What are the key properties of N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?

N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).