9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C15H21F3N4O3 — CID 155836750

IUPAC9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-16-7-3-13(4-8-16)11-17(9-10-18-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyJHCRJPRWVLGFFI-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.41
Rot. Bonds1

About 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155836750) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155836750
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.C2HF3O2/c1-16-7-3-13(4-8-16)11-17(9-10-18-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7)
InChIKeyJHCRJPRWVLGFFI-UHFFFAOYSA-N
XLogP1.41
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155836750) is 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is JHCRJPRWVLGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.C2HF3O2/c1-16-7-3-13(4-8-16)11-17(9-10-18-13)12-14-5-2-6-15-12;3-2(4,5)1(6)7/h2,5-6H,3-4,7-11H2,1H3;(H,6,7).
What are the key properties of 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).