8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

C19H21F3N6O2 — CID 134176867

IUPAC8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)15-13(7-23-12-27-15)8-24-17-25-9-14(10-26-17)16(29)28-4-1-18(11-28)2-5-30-6-3-18/h7,9-10,12H,1-6,8,11H2,(H,24,25,26)
InChIKeyKBYLOFHDXVBWFO-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.54
Rot. Bonds4

About 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (PubChem CID 134176867) 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-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
PubChem CID134176867
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)15-13(7-23-12-27-15)8-24-17-25-9-14(10-26-17)16(29)28-4-1-18(11-28)2-5-30-6-3-18/h7,9-10,12H,1-6,8,11H2,(H,24,25,26)
InChIKeyKBYLOFHDXVBWFO-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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Related Compounds

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 134177597
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-pyrimidin-5-ylethylamino)pyrimidin-5-yl]methanone
CID 139580309
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone
CID 170311691
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
CID 170310115
(2-chloropyrimidin-5-yl)-(7-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 134177581
1,3-oxazinan-3-yl-[2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 154938773
morpholin-4-yl-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 134177712
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
CID 164595799
morpholin-4-yl-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]methanone
CID 109252034
[2-[methyl-[1-[(E)-1-(methylideneamino)prop-1-en-2-yl]cyclopropyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
CID 134177598
[2-[[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]amino]pyrimidin-5-yl]-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 167014228
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(pentylamino)pyrimidin-5-yl]methanone
CID 109261570

Frequently Asked Questions

What is the IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (CID 134176867) is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(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-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CCC2(CCOCC2)C1.
What is the InChIKey of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The InChIKey is KBYLOFHDXVBWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)15-13(7-23-12-27-15)8-24-17-25-9-14(10-26-17)16(29)28-4-1-18(11-28)2-5-30-6-3-18/h7,9-10,12H,1-6,8,11H2,(H,24,25,26).
What are the key properties of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[4-(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-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134176867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).