2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 155829197

IUPAC2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-5-18-16(19-6-1)21-8-11-23-14-17(13-21)4-7-20(12-17)15-2-9-22-10-3-15;2*3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;2*(H,6,7)
InChIKeyPMYJBPDKPVIXBJ-UHFFFAOYSA-N
MW546.47 g/mol
LogP2.45
Rot. Bonds2

About 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829197) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829197
Molecular FormulaC21H28F6N4O6
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC Name2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-5-18-16(19-6-1)21-8-11-23-14-17(13-21)4-7-20(12-17)15-2-9-22-10-3-15;2*3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;2*(H,6,7)
InChIKeyPMYJBPDKPVIXBJ-UHFFFAOYSA-N
XLogP2.45
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746905
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
7-(2-Methoxyethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118742994
2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744054
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
2-(Oxolan-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745287
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155829197) is 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCN(C4CCOCC4)C3)C2)nc1.
What is the InChIKey of 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PMYJBPDKPVIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-5-18-16(19-6-1)21-8-11-23-14-17(13-21)4-7-20(12-17)15-2-9-22-10-3-15;2*3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).