1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C16H17F3N6O2 — CID 155837888

IUPAC1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3c3ncccn3)C2)nc1
InChIInChI=1S/C14H16N6.C2HF3O2/c1-5-15-12(16-6-1)19-9-3-14(11-19)4-10-20(14)13-17-7-2-8-18-13;3-2(4,5)1(6)7/h1-2,5-8H,3-4,9-11H2;(H,6,7)
InChIKeyDGXUKIPAHQDUHX-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.76
Rot. Bonds2

About 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid

1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155837888) has the molecular formula C16H17F3N6O2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155837888
Molecular FormulaC16H17F3N6O2
Molecular Weight382.35 g/mol
Exact Mass382.14
IUPAC Name1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3c3ncccn3)C2)nc1
InChIInChI=1S/C14H16N6.C2HF3O2/c1-5-15-12(16-6-1)19-9-3-14(11-19)4-10-20(14)13-17-7-2-8-18-13;3-2(4,5)1(6)7/h1-2,5-8H,3-4,9-11H2;(H,6,7)
InChIKeyDGXUKIPAHQDUHX-UHFFFAOYSA-N
XLogP1.76
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155837888) is 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN3c3ncccn3)C2)nc1.
What is the InChIKey of 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is DGXUKIPAHQDUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6.C2HF3O2/c1-5-15-12(16-6-1)19-9-3-14(11-19)4-10-20(14)13-17-7-2-8-18-13;3-2(4,5)1(6)7/h1-2,5-8H,3-4,9-11H2;(H,6,7).
What are the key properties of 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 382.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-di(pyrimidin-2-yl)-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).