2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C16H22F3N3O4 — CID 155836564

IUPAC2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c1-11(2)17-9-14(10-17)8-12(4-7-18-14)19-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7)
InChIKeyLOLXVGXXHAIEIR-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.13
Rot. Bonds3

About 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155836564) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155836564
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2.C2HF3O2/c1-11(2)17-9-14(10-17)8-12(4-7-18-14)19-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7)
InChIKeyLOLXVGXXHAIEIR-UHFFFAOYSA-N
XLogP2.13
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
(3,3-difluorocyclobutyl)-[(8R)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244496
(3,3-difluorocyclobutyl)-[(8S)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124244497
(3,3-Difluorocyclobutyl)-(8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 131655808
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
2-[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155827596
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155827922
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
3-(Methoxymethyl)-2-methyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828598
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155836564) is 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CC(C)N1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is LOLXVGXXHAIEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C2HF3O2/c1-11(2)17-9-14(10-17)8-12(4-7-18-14)19-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 377.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).