2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C19H29F3N8 — CID 133399797

IUPAC2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(NCC2CN3CCN2CC3)n1
InChIInChI=1S/C19H29F3N8/c20-19(21,22)16-9-17(23-10-14-12-27-1-5-29(14)6-2-27)26-18(25-16)24-11-15-13-28-3-7-30(15)8-4-28/h9,14-15H,1-8,10-13H2,(H2,23,24,25,26)
InChIKeyORABJWABSTYMTC-UHFFFAOYSA-N
MW426.49 g/mol
LogP0.32
Rot. Bonds6

About 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 133399797) has the molecular formula C19H29F3N8 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID133399797
Molecular FormulaC19H29F3N8
Molecular Weight426.49 g/mol
Exact Mass426.25
IUPAC Name2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(NCC2CN3CCN2CC3)n1
InChIInChI=1S/C19H29F3N8/c20-19(21,22)16-9-17(23-10-14-12-27-1-5-29(14)6-2-27)26-18(25-16)24-11-15-13-28-3-7-30(15)8-4-28/h9,14-15H,1-8,10-13H2,(H2,23,24,25,26)
InChIKeyORABJWABSTYMTC-UHFFFAOYSA-N
XLogP0.32
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 133399797) is 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(NCC2CN3CCN2CC3)n1.
What is the InChIKey of 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ORABJWABSTYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N8/c20-19(21,22)16-9-17(23-10-14-12-27-1-5-29(14)6-2-27)26-18(25-16)24-11-15-13-28-3-7-30(15)8-4-28/h9,14-15H,1-8,10-13H2,(H2,23,24,25,26).
What are the key properties of 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 426.49 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133399797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).