8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H22F3N3O4 — CID 155852224

IUPAC8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CC4)CCO3)C2)nc1
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-5-16-14(17-6-1)18-10-15(11-18)8-13(4-7-20-15)19-9-12-2-3-12;3-2(4,5)1(6)7/h1,5-6,12-13H,2-4,7-11H2;(H,6,7)
InChIKeyGZMBETMRURCQDL-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.27
Rot. Bonds4

About 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155852224) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155852224
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CC4)CCO3)C2)nc1
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-5-16-14(17-6-1)18-10-15(11-18)8-13(4-7-20-15)19-9-12-2-3-12;3-2(4,5)1(6)7/h1,5-6,12-13H,2-4,7-11H2;(H,6,7)
InChIKeyGZMBETMRURCQDL-UHFFFAOYSA-N
XLogP2.27
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
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
3-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830329
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
N-[(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl)methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831191
N,N-dimethyl-1-(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155832707
2-Pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155834560
N,N-dimethyl-6-[8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155834860
7-(Morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155836343

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155852224) is 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CC3(CC(OCC4CC4)CCO3)C2)nc1.
What is the InChIKey of 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is GZMBETMRURCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-5-16-14(17-6-1)18-10-15(11-18)8-13(4-7-20-15)19-9-12-2-3-12;3-2(4,5)1(6)7/h1,5-6,12-13H,2-4,7-11H2;(H,6,7).
What are the key properties of 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethoxy)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).