N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O6 — CID 155836853

IUPACN,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCC12CCCOC1CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-20(2)10-12-22-14-17-6-3-11-23-15(17)5-9-21(13-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,3,5-6,9-14H2,1-2H3;2*(H,6,7)
InChIKeyYKCIFQRPLSQOII-UHFFFAOYSA-N
MW548.48 g/mol
LogP2.70
Rot. Bonds6

About N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836853) has the molecular formula C21H30F6N4O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836853
Molecular FormulaC21H30F6N4O6
Molecular Weight548.48 g/mol
Exact Mass548.21
IUPAC NameN,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCC12CCCOC1CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.2C2HF3O2/c1-20(2)10-12-22-14-17-6-3-11-23-15(17)5-9-21(13-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,3,5-6,9-14H2,1-2H3;2*(H,6,7)
InChIKeyYKCIFQRPLSQOII-UHFFFAOYSA-N
XLogP2.70
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155836853) is N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCC12CCCOC1CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YKCIFQRPLSQOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.2C2HF3O2/c1-20(2)10-12-22-14-17-6-3-11-23-15(17)5-9-21(13-17)16-18-7-4-8-19-16;2*3-2(4,5)1(6)7/h4,7-8,15H,3,5-6,9-14H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl)methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).