2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine

C13H17F3N4 — CID 139504460

IUPAC2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine
SMILESCN1CC2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H17F3N4/c1-20-7-8-2-3-11(20)10(4-8)19-12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18,19)
InChIKeyNWJVYHIPBQJRNN-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.39
Rot. Bonds2

About 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine

2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine (PubChem CID 139504460) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine.

Molecular Properties

Compound Name2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine
PubChem CID139504460
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine
SMILESCN1CC2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H17F3N4/c1-20-7-8-2-3-11(20)10(4-8)19-12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18,19)
InChIKeyNWJVYHIPBQJRNN-UHFFFAOYSA-N
XLogP2.39
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118156598
2-[3-(2-pyrimidin-2-ylphenyl)oxiran-2-yl]-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-6-amine
CID 162571682
N-[(3R)-pyrrolidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 125498682
2-methyl-N-propan-2-yl-2-azabicyclo[2.2.2]octan-6-amine
CID 130857179
2,6-dimethoxy-N-[(2S)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]benzamide
CID 118326051
N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168827322
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
(R)-[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[6-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146513635
[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790675
[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 130249652
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876639
(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171100046

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine?
The IUPAC name of 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine (CID 139504460) is 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine.
What is the SMILES notation for 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine?
The canonical SMILES for 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine is CN1CC2CCC1C(Nc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine?
The InChIKey is NWJVYHIPBQJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-20-7-8-2-3-11(20)10(4-8)19-12-17-5-9(6-18-12)13(14,15)16/h5-6,8,10-11H,2-4,7H2,1H3,(H,17,18,19).
What are the key properties of 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine?
2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine has a molecular weight of 286.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[2.2.2]octan-6-amine is sourced from PubChem (CID 139504460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).