4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H21F7N6O5 — CID 155849976

IUPAC4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCOC3(CCN(c4ncccn4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O.2C2HF3O2/c17-13-10-20-15(21-11-13)23-8-9-24-16(12-23)2-6-22(7-3-16)14-18-4-1-5-19-14;2*3-2(4,5)1(6)7/h1,4-5,10-11H,2-3,6-9,12H2;2*(H,6,7)
InChIKeyBZMMQRWAXUDFPZ-UHFFFAOYSA-N
MW558.41 g/mol
LogP2.55
Rot. Bonds2

About 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849976) has the molecular formula C20H21F7N6O5 and a molecular weight of 558.41 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849976
Molecular FormulaC20H21F7N6O5
Molecular Weight558.41 g/mol
Exact Mass558.15
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCOC3(CCN(c4ncccn4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O.2C2HF3O2/c17-13-10-20-15(21-11-13)23-8-9-24-16(12-23)2-6-22(7-3-16)14-18-4-1-5-19-14;2*3-2(4,5)1(6)7/h1,4-5,10-11H,2-3,6-9,12H2;2*(H,6,7)
InChIKeyBZMMQRWAXUDFPZ-UHFFFAOYSA-N
XLogP2.55
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155849976) is 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCOC3(CCN(c4ncccn4)CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZMMQRWAXUDFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O.2C2HF3O2/c17-13-10-20-15(21-11-13)23-8-9-24-16(12-23)2-6-22(7-3-16)14-18-4-1-5-19-14;2*3-2(4,5)1(6)7/h1,4-5,10-11H,2-3,6-9,12H2;2*(H,6,7).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).