9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 118745308

IUPAC9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-4-18(15-22(9-1)17-19-7-2-8-20-17)5-10-21(11-6-18)13-16-3-12-23-14-16;3-2(4,5)1(6)7/h2,7-8,16H,1,3-6,9-15H2;(H,6,7)
InChIKeyWYFYPSRNDAJCAK-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.83
Rot. Bonds3

About 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118745308) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118745308
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-4-18(15-22(9-1)17-19-7-2-8-20-17)5-10-21(11-6-18)13-16-3-12-23-14-16;3-2(4,5)1(6)7/h2,7-8,16H,1,3-6,9-15H2;(H,6,7)
InChIKeyWYFYPSRNDAJCAK-UHFFFAOYSA-N
XLogP2.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118745308) is 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCOC4)CC3)C2)nc1.
What is the InChIKey of 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is WYFYPSRNDAJCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-4-18(15-22(9-1)17-19-7-2-8-20-17)5-10-21(11-6-18)13-16-3-12-23-14-16;3-2(4,5)1(6)7/h2,7-8,16H,1,3-6,9-15H2;(H,6,7).
What are the key properties of 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).