9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155848213

IUPAC9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCCN3C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-18-8-4-3-5-15(18)6-9-19(10-7-15)13-11-14(20-2)17-12-16-13;3-2(4,5)1(6)7/h11-12H,3-10H2,1-2H3;(H,6,7)
InChIKeyZKGLFXQVQDDGMQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.57
Rot. Bonds2

About 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155848213) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155848213
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCCCN3C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-18-8-4-3-5-15(18)6-9-19(10-7-15)13-11-14(20-2)17-12-16-13;3-2(4,5)1(6)7/h11-12H,3-10H2,1-2H3;(H,6,7)
InChIKeyZKGLFXQVQDDGMQ-UHFFFAOYSA-N
XLogP2.57
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
CID 127022459
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022478
1-[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127022815
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
CID 122651643
4-Methoxy-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 154883330
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
4-(2-Methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827144
(5R,7S)-2-(6-methoxypyrimidin-4-yl)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155837699

Frequently Asked Questions

What is the IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155848213) is 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCCCN3C)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZKGLFXQVQDDGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-18-8-4-3-5-15(18)6-9-19(10-7-15)13-11-14(20-2)17-12-16-13;3-2(4,5)1(6)7/h11-12H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).