2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N5O5 — CID 155858016

IUPAC2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-17-14(22)10-21-7-8-24-11-16(21)3-5-20(6-4-16)13-9-15(23-2)19-12-18-13;3-2(4,5)1(6)7/h9,12H,3-8,10-11H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyPRRAPJIOGIQLMV-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.54
Rot. Bonds4

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

2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155858016) has the molecular formula C18H26F3N5O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155858016
Molecular FormulaC18H26F3N5O5
Molecular Weight449.43 g/mol
Exact Mass449.19
IUPAC Name2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O3.C2HF3O2/c1-17-14(22)10-21-7-8-24-11-16(21)3-5-20(6-4-16)13-9-15(23-2)19-12-18-13;3-2(4,5)1(6)7/h9,12H,3-8,10-11H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyPRRAPJIOGIQLMV-UHFFFAOYSA-N
XLogP0.54
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
[1-(2,2,2-trifluoroacetyl)piperidin-3-yl] N-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 118191199
[1-(6-Methoxypyrimidin-4-yl)piperidin-4-yl]-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]methyl]carbamic acid
CID 122651643
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
3-[9-(6-Methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155834472
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155839224
N-(2-methoxyethyl)-2-(6-methoxypyrimidin-4-yl)-8-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155842717
9-(6-Methoxypyrimidin-4-yl)-1-methyl-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155848213
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155853154
1-(2-Methoxyethyl)-9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155856591
N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155862929

Frequently Asked Questions

What is the IUPAC name of 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155858016) is 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CN1CCOCC12CCN(c1cc(OC)ncn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PRRAPJIOGIQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.C2HF3O2/c1-17-14(22)10-21-7-8-24-11-16(21)3-5-20(6-4-16)13-9-15(23-2)19-12-18-13;3-2(4,5)1(6)7/h9,12H,3-8,10-11H2,1-2H3,(H,17,22);(H,6,7).
What are the key properties of 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 449.43 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).