8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

C19H21F3N6O2 — CID 145441233

IUPAC8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnc(C(F)(F)F)nc2)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)16-23-7-13(8-24-16)9-25-17-26-10-14(11-27-17)15(29)28-4-1-18(12-28)2-5-30-6-3-18/h7-8,10-11H,1-6,9,12H2,(H,25,26,27)
InChIKeyWKQXLZZQVVLKJV-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.54
Rot. Bonds4

About 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (PubChem CID 145441233) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
PubChem CID145441233
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cnc(C(F)(F)F)nc2)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)16-23-7-13(8-24-16)9-25-17-26-10-14(11-27-17)15(29)28-4-1-18(12-28)2-5-30-6-3-18/h7-8,10-11H,1-6,9,12H2,(H,25,26,27)
InChIKeyWKQXLZZQVVLKJV-UHFFFAOYSA-N
XLogP2.54
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (CID 145441233) is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cnc(C(F)(F)F)nc2)nc1)N1CCC2(CCOCC2)C1.
What is the InChIKey of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The InChIKey is WKQXLZZQVVLKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)16-23-7-13(8-24-16)9-25-17-26-10-14(11-27-17)15(29)28-4-1-18(12-28)2-5-30-6-3-18/h7-8,10-11H,1-6,9,12H2,(H,25,26,27).
What are the key properties of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone has a molecular weight of 422.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[2-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 145441233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).