N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N5O4 — CID 118744054

IUPACN,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)20-8-9-22-12-15(11-20)4-7-19(10-15)13-16-5-3-6-17-13;3-2(4,5)1(6)7/h3,5-6H,4,7-12H2,1-2H3;(H,6,7)
InChIKeyAJURBFVNBBFRQD-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.32
Rot. Bonds1

About N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744054) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744054
Molecular FormulaC17H24F3N5O4
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC NameN,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)20-8-9-22-12-15(11-20)4-7-19(10-15)13-16-5-3-6-17-13;3-2(4,5)1(6)7/h3,5-6H,4,7-12H2,1-2H3;(H,6,7)
InChIKeyAJURBFVNBBFRQD-UHFFFAOYSA-N
XLogP1.32
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid (CID 118744054) is N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AJURBFVNBBFRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2.C2HF3O2/c1-18(2)14(21)20-8-9-22-12-15(11-20)4-7-19(10-15)13-16-5-3-6-17-13;3-2(4,5)1(6)7/h3,5-6H,4,7-12H2,1-2H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).