2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 155859937

IUPAC2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-9-13(20)18-7-8-22-12-15(10-18)3-6-19(11-15)14-16-4-2-5-17-14;3-2(4,5)1(6)7/h2,4-5H,3,6-12H2,1H3;(H,6,7)
InChIKeyMGNPJGTWGXZNPB-UHFFFAOYSA-N
MW420.39 g/mol
LogP0.81
Rot. Bonds3

About 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155859937) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155859937
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-9-13(20)18-7-8-22-12-15(10-18)3-6-19(11-15)14-16-4-2-5-17-14;3-2(4,5)1(6)7/h2,4-5H,3,6-12H2,1H3;(H,6,7)
InChIKeyMGNPJGTWGXZNPB-UHFFFAOYSA-N
XLogP0.81
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155859937) is 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MGNPJGTWGXZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-21-9-13(20)18-7-8-22-12-15(10-18)3-6-19(11-15)14-16-4-2-5-17-14;3-2(4,5)1(6)7/h2,4-5H,3,6-12H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).