3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)

C21H24F6N6O5 — CID 155839492

IUPAC3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC2c2nccc(N3CCCCC3)n2)nc1
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-2-9-22(10-3-1)15-5-8-18-16(21-15)14-13-24-12-11-23(14)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4-8,14H,1-3,9-13H2;2*(H,6,7)
InChIKeyXKNMIJGBTOGHMF-UHFFFAOYSA-N
MW554.45 g/mol
LogP3.10
Rot. Bonds3

About 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)

3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839492) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839492
Molecular FormulaC21H24F6N6O5
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC Name3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC2c2nccc(N3CCCCC3)n2)nc1
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-2-9-22(10-3-1)15-5-8-18-16(21-15)14-13-24-12-11-23(14)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4-8,14H,1-3,9-13H2;2*(H,6,7)
InChIKeyXKNMIJGBTOGHMF-UHFFFAOYSA-N
XLogP3.10
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-Pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745854
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 136574720
2-[4-(3-Piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154887014
4-[[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426
N-cyclobutyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826082
N-ethyl-N-methyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826323
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060
N,N-diethyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827236
9-(Oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827630
2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828988
2-(4-cyclobutylmorpholin-3-yl)-N-(oxan-4-yl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832340
2-[4-(cyclopropylmethyl)morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832369

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) (CID 155839492) is 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC2c2nccc(N3CCCCC3)n2)nc1.
What is the InChIKey of 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XKNMIJGBTOGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.2C2HF3O2/c1-2-9-22(10-3-1)15-5-8-18-16(21-15)14-13-24-12-11-23(14)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4-8,14H,1-3,9-13H2;2*(H,6,7).
What are the key properties of 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid)?
3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylpyrimidin-2-yl)-4-pyrimidin-2-ylmorpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).