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

C16H23F3N4O4 — CID 155826866

IUPAC9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CC2)COCCN3C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-17-7-8-20-10-14(17)3-5-18(6-4-14)12-9-13(19-2)16-11-15-12;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyLGVWYTJRMWLCNV-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.42
Rot. Bonds2

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

9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155826866) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155826866
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CC2)COCCN3C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-17-7-8-20-10-14(17)3-5-18(6-4-14)12-9-13(19-2)16-11-15-12;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyLGVWYTJRMWLCNV-UHFFFAOYSA-N
XLogP1.42
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
8-ethoxy-2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155850741
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155828919
4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]oxan-4-ol
CID 163354487
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022239
N-[[4-fluoro-1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 165431973
4-(3-fluorophenoxy)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56912254
7-(6-methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860041
2-methoxy-7-(6-methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonane
CID 97451275
N-[[(3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 155825939
2-(6-methoxypyrimidin-4-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155863822
10-(6-methoxypyrimidin-4-yl)-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070744

Frequently Asked Questions

What is the IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155826866) is 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CC2)COCCN3C)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is LGVWYTJRMWLCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.C2HF3O2/c1-17-7-8-20-10-14(17)3-5-18(6-4-14)12-9-13(19-2)16-11-15-12;3-2(4,5)1(6)7/h9,11H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 392.38 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).