3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C19H28F3N5O5 — CID 155834472

IUPAC3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCOCC3NC(=O)N(C)C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)20-13-11-25-9-6-17(13)4-7-22(8-5-17)14-10-15(24-3)19-12-18-14;3-2(4,5)1(6)7/h10,12-13H,4-9,11H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyCWRGITHFDWEWCN-UHFFFAOYSA-N
MW463.46 g/mol
LogP1.77
Rot. Bonds3

About 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155834472) has the molecular formula C19H28F3N5O5 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155834472
Molecular FormulaC19H28F3N5O5
Molecular Weight463.46 g/mol
Exact Mass463.20
IUPAC Name3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC3(CCOCC3NC(=O)N(C)C)CC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)20-13-11-25-9-6-17(13)4-7-22(8-5-17)14-10-15(24-3)19-12-18-14;3-2(4,5)1(6)7/h10,12-13H,4-9,11H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyCWRGITHFDWEWCN-UHFFFAOYSA-N
XLogP1.77
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[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
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
N-[[(1R,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827134
(4S,4aS,8aS)-6-(6-methoxypyrimidin-4-yl)-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827283
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
3-[(5R,9S)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155837206
N-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155839224

Frequently Asked Questions

What is the IUPAC name of 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is COc1cc(N2CCC3(CCOCC3NC(=O)N(C)C)CC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is CWRGITHFDWEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)20-13-11-25-9-6-17(13)4-7-22(8-5-17)14-10-15(24-3)19-12-18-14;3-2(4,5)1(6)7/h10,12-13H,4-9,11H2,1-3H3,(H,20,23);(H,6,7).
What are the key properties of 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(6-methoxypyrimidin-4-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).