10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O6 — CID 155825045

IUPAC10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(c4ncccn4)C3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-15-3-4-16(24-15)11-21-9-10-23-14-18(12-21)5-8-22(13-18)17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-14H2,1H3;2*(H,6,7)
InChIKeyPIKHJRPIEACFET-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.37
Rot. Bonds3

About 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825045) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825045
Molecular FormulaC22H26F6N4O6
Molecular Weight556.46 g/mol
Exact Mass556.18
IUPAC Name10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(c4ncccn4)C3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-15-3-4-16(24-15)11-21-9-10-23-14-18(12-21)5-8-22(13-18)17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-14H2,1H3;2*(H,6,7)
InChIKeyPIKHJRPIEACFET-UHFFFAOYSA-N
XLogP3.37
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(5-methylfuran-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155840498
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(5S)-10-[(5-methylfuran-2-yl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384880
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
(5R)-10-[(4-methoxyphenyl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385034
2-[(1-methylimidazol-2-yl)methyl]-10-(5-methylpyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846787
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696831
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155860436
(5S)-2-pyrimidin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472314
(5S)-2,10-di(pyrimidin-2-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385039
(5S)-10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472318
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131649078

Frequently Asked Questions

What is the IUPAC name of 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155825045) is 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOCC3(CCN(c4ncccn4)C3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PIKHJRPIEACFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.2C2HF3O2/c1-15-3-4-16(24-15)11-21-9-10-23-14-18(12-21)5-8-22(13-18)17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2-4,6-7H,5,8-14H2,1H3;2*(H,6,7).
What are the key properties of 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).