N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine

C17H19F3N6 — CID 133399512

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(-c2ccccn2)n1
InChIInChI=1S/C17H19F3N6/c18-17(19,20)14-9-15(24-16(23-14)13-3-1-2-4-21-13)22-10-12-11-25-5-7-26(12)8-6-25/h1-4,9,12H,5-8,10-11H2,(H,22,23,24)
InChIKeyQWWJEGFCPPUJAP-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.97
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 133399512) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID133399512
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(-c2ccccn2)n1
InChIInChI=1S/C17H19F3N6/c18-17(19,20)14-9-15(24-16(23-14)13-3-1-2-4-21-13)22-10-12-11-25-5-7-26(12)8-6-25/h1-4,9,12H,5-8,10-11H2,(H,22,23,24)
InChIKeyQWWJEGFCPPUJAP-UHFFFAOYSA-N
XLogP1.97
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,4-N-bis(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133399797
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133399659
N-benzyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 1475716
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 133399633
N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133348579
2-(2-chlorophenyl)-1-[[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 133472167
N-(3,5-dichlorophenyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 2730488
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133444857
6-ethyl-2-pyridin-2-yl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine
CID 133302262
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133380062
N-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 86900419
N-[(1R)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 97018968

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 133399512) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCC2CN3CCN2CC3)nc(-c2ccccn2)n1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is QWWJEGFCPPUJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c18-17(19,20)14-9-15(24-16(23-14)13-3-1-2-4-21-13)22-10-12-11-25-5-7-26(12)8-6-25/h1-4,9,12H,5-8,10-11H2,(H,22,23,24).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 364.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 133399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).