8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C22H27F3N4O4 — CID 171694119

IUPAC8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCCC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-16-5-9-22-19(23-16)25-10-6-17-7-11-26-20(12-17)14-24(15-20)13-18-4-2-3-8-21-18;3-2(4,5)1(6)7/h2-5,8-9,17H,6-7,10-15H2,1H3;(H,6,7)
InChIKeyUMAMWIQQPYIOIL-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.26
Rot. Bonds6

About 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 171694119) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID171694119
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCCC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-16-5-9-22-19(23-16)25-10-6-17-7-11-26-20(12-17)14-24(15-20)13-18-4-2-3-8-21-18;3-2(4,5)1(6)7/h2-5,8-9,17H,6-7,10-15H2,1H3;(H,6,7)
InChIKeyUMAMWIQQPYIOIL-UHFFFAOYSA-N
XLogP3.26
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(Pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742930
9-[(1-Methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743468
4-[4-Methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744098
4-[7-[(6-Methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744217
3-(Methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744843
4-(Pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745256
9-(5-Fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745751
8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745837
8-(3-Fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746446
4-(Pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747033
3-(Methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747095
Ethyl 1-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 155900985

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 171694119) is 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccnc(OCCC2CCOC3(C2)CN(Cc2ccccn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is UMAMWIQQPYIOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C2HF3O2/c1-16-5-9-22-19(23-16)25-10-6-17-7-11-26-20(12-17)14-24(15-20)13-18-4-2-3-8-21-18;3-2(4,5)1(6)7/h2-5,8-9,17H,6-7,10-15H2,1H3;(H,6,7).
What are the key properties of 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).