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

C20H22F6N6O5 — CID 118745854

IUPAC8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCCN(c4cnccn4)C3)C2)nc1
InChIInChI=1S/C16H20N6O.2C2HF3O2/c1-3-16(12-21(8-1)14-11-17-6-7-18-14)13-22(9-10-23-16)15-19-4-2-5-20-15;2*3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-13H2;2*(H,6,7)
InChIKeyFGMKADSFBIYDBN-UHFFFAOYSA-N
MW540.42 g/mol
LogP2.41
Rot. Bonds2

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

8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745854) has the molecular formula C20H22F6N6O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745854
Molecular FormulaC20H22F6N6O5
Molecular Weight540.42 g/mol
Exact Mass540.16
IUPAC Name8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCCN(c4cnccn4)C3)C2)nc1
InChIInChI=1S/C16H20N6O.2C2HF3O2/c1-3-16(12-21(8-1)14-11-17-6-7-18-14)13-22(9-10-23-16)15-19-4-2-5-20-15;2*3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-13H2;2*(H,6,7)
InChIKeyFGMKADSFBIYDBN-UHFFFAOYSA-N
XLogP2.41
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118745854) is 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCCN(c4cnccn4)C3)C2)nc1.
What is the InChIKey of 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FGMKADSFBIYDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.2C2HF3O2/c1-3-16(12-21(8-1)14-11-17-6-7-18-14)13-22(9-10-23-16)15-19-4-2-5-20-15;2*3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-13H2;2*(H,6,7).
What are the key properties of 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).