3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H20F3N5O3 — CID 155823978

IUPAC3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CC(n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C15H19N5O.C2HF3O2/c1-3-15(9-13(10-21-15)20-8-6-16-12-20)11-19(7-1)14-17-4-2-5-18-14;3-2(4,5)1(6)7/h2,4-6,8,12-13H,1,3,7,9-11H2;(H,6,7)
InChIKeyJWMAVTGNNQJLHS-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.31
Rot. Bonds2

About 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155823978) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155823978
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CC(n4ccnc4)CO3)C2)nc1
InChIInChI=1S/C15H19N5O.C2HF3O2/c1-3-15(9-13(10-21-15)20-8-6-16-12-20)11-19(7-1)14-17-4-2-5-18-14;3-2(4,5)1(6)7/h2,4-6,8,12-13H,1,3,7,9-11H2;(H,6,7)
InChIKeyJWMAVTGNNQJLHS-UHFFFAOYSA-N
XLogP2.31
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134075027
(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
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447
3-(Methoxymethyl)-2-methyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828598
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
(5R,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830149

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155823978) is 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CC(n4ccnc4)CO3)C2)nc1.
What is the InChIKey of 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is JWMAVTGNNQJLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O.C2HF3O2/c1-3-15(9-13(10-21-15)20-8-6-16-12-20)11-19(7-1)14-17-4-2-5-18-14;3-2(4,5)1(6)7/h2,4-6,8,12-13H,1,3,7,9-11H2;(H,6,7).
What are the key properties of 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 399.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).