4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155843803

IUPAC4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(C2)CN(C2CCOCC2)CCO3)nc1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-5-17(14-21(8-1)16-18-6-2-7-19-16)13-20(9-12-23-17)15-3-10-22-11-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7)
InChIKeyMRRYOHOPOHPFNA-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.96
Rot. Bonds2

About 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155843803) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155843803
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(C2)CN(C2CCOCC2)CCO3)nc1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-5-17(14-21(8-1)16-18-6-2-7-19-16)13-20(9-12-23-17)15-3-10-22-11-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7)
InChIKeyMRRYOHOPOHPFNA-UHFFFAOYSA-N
XLogP1.96
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155843803) is 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCC3(C2)CN(C2CCOCC2)CCO3)nc1.
What is the InChIKey of 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is MRRYOHOPOHPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-5-17(14-21(8-1)16-18-6-2-7-19-16)13-20(9-12-23-17)15-3-10-22-11-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7).
What are the key properties of 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).