9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C14H17F3N4O4 — CID 118743078

IUPAC9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1
InChIInChI=1S/C12H16N4O2.C2HF3O2/c17-10-8-18-12(9-15-10)2-6-16(7-3-12)11-13-4-1-5-14-11;3-2(4,5)1(6)7/h1,4-5H,2-3,6-9H2,(H,15,17);(H,6,7)
InChIKeyLBRFVUOJSABKTQ-UHFFFAOYSA-N
MW362.31 g/mol
LogP0.60
Rot. Bonds1

About 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743078) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743078
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1
InChIInChI=1S/C12H16N4O2.C2HF3O2/c17-10-8-18-12(9-15-10)2-6-16(7-3-12)11-13-4-1-5-14-11;3-2(4,5)1(6)7/h1,4-5H,2-3,6-9H2,(H,15,17);(H,6,7)
InChIKeyLBRFVUOJSABKTQ-UHFFFAOYSA-N
XLogP0.60
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743078) is 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(c3ncccn3)CC2)CN1.
What is the InChIKey of 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is LBRFVUOJSABKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.C2HF3O2/c17-10-8-18-12(9-15-10)2-6-16(7-3-12)11-13-4-1-5-14-11;3-2(4,5)1(6)7/h1,4-5H,2-3,6-9H2,(H,15,17);(H,6,7).
What are the key properties of 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 362.31 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).