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

C19H22F3N5O4 — CID 155846513

IUPAC2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(c2ncccn2)C3)nc1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-5-18-15(19-6-1)22-12-17(13-22)11-14(4-10-24-17)3-9-23-16-20-7-2-8-21-16;3-2(4,5)1(6)7/h1-2,5-8,14H,3-4,9-13H2;(H,6,7)
InChIKeyIPTVNVMKIPDVOR-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.35
Rot. Bonds5

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

2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155846513) has the molecular formula C19H22F3N5O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155846513
Molecular FormulaC19H22F3N5O4
Molecular Weight441.41 g/mol
Exact Mass441.16
IUPAC Name2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(c2ncccn2)C3)nc1
InChIInChI=1S/C17H21N5O2.C2HF3O2/c1-5-18-15(19-6-1)22-12-17(13-22)11-14(4-10-24-17)3-9-23-16-20-7-2-8-21-16;3-2(4,5)1(6)7/h1-2,5-8,14H,3-4,9-13H2;(H,6,7)
InChIKeyIPTVNVMKIPDVOR-UHFFFAOYSA-N
XLogP2.35
TPSA110.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
(8R)-2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124783382
(8S)-2-(5-fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 124783383
2-(5-Fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131648866
2-(5-Fluoropyrimidin-2-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 133141620
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826162
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499
2-[(1-Methylpyrazol-4-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832917

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155846513) is 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(c2ncccn2)C3)nc1.
What is the InChIKey of 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is IPTVNVMKIPDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C2HF3O2/c1-5-18-15(19-6-1)22-12-17(13-22)11-14(4-10-24-17)3-9-23-16-20-7-2-8-21-16;3-2(4,5)1(6)7/h1-2,5-8,14H,3-4,9-13H2;(H,6,7).
What are the key properties of 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).