2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O6 — CID 155849676

IUPAC2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C14H22N4O2.2C2HF3O2/c19-8-7-18-6-1-3-14(11-18)9-12(10-20-14)17-13-15-4-2-5-16-13;2*3-2(4,5)1(6)7/h2,4-5,12,19H,1,3,6-11H2,(H,15,16,17);2*(H,6,7)
InChIKeyQQEOHLIGVSEXHF-UHFFFAOYSA-N
MW506.40 g/mol
LogP1.77
Rot. Bonds4

About 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849676) has the molecular formula C18H24F6N4O6 and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849676
Molecular FormulaC18H24F6N4O6
Molecular Weight506.40 g/mol
Exact Mass506.16
IUPAC Name2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C14H22N4O2.2C2HF3O2/c19-8-7-18-6-1-3-14(11-18)9-12(10-20-14)17-13-15-4-2-5-16-13;2*3-2(4,5)1(6)7/h2,4-5,12,19H,1,3,6-11H2,(H,15,16,17);2*(H,6,7)
InChIKeyQQEOHLIGVSEXHF-UHFFFAOYSA-N
XLogP1.77
TPSA145.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695401
N,N-dimethyl-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155840866
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944
N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171697134
(3R,5R)-9-(cyclopropylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371732
N-(5-fluoropyrimidin-2-yl)-9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171696764
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
(3S,5S)-9-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371677
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97371127
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171688641

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155849676) is 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCCC2(CC(Nc3ncccn3)CO2)C1.
What is the InChIKey of 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QQEOHLIGVSEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.2C2HF3O2/c19-8-7-18-6-1-3-14(11-18)9-12(10-20-14)17-13-15-4-2-5-16-13;2*3-2(4,5)1(6)7/h2,4-5,12,19H,1,3,6-11H2,(H,15,16,17);2*(H,6,7).
What are the key properties of 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).