N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O4 — CID 155824359

IUPACN,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)CC3CN(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4.2C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(15)11-18(2)3;2*3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;2*(H,6,7)
InChIKeyNGWNPTKOWBHLDW-UHFFFAOYSA-N
MW488.43 g/mol
LogP3.22
Rot. Bonds3

About N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824359) has the molecular formula C19H26F6N4O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824359
Molecular FormulaC19H26F6N4O4
Molecular Weight488.43 g/mol
Exact Mass488.19
IUPAC NameN,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC2)CC3CN(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4.2C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(15)11-18(2)3;2*3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;2*(H,6,7)
InChIKeyNGWNPTKOWBHLDW-UHFFFAOYSA-N
XLogP3.22
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155824359) is N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC3(CC2)CC3CN(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NGWNPTKOWBHLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4.2C2HF3O2/c1-12-9-16-14(17-10-12)19-6-4-15(5-7-19)8-13(15)11-18(2)3;2*3-2(4,5)1(6)7/h9-10,13H,4-8,11H2,1-3H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 488.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).