N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

C17H17F3N4O — CID 118541757

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24)
InChIKeySYBKSRDFRQCMIY-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.22
Rot. Bonds3

About N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 118541757) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID118541757
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24)
InChIKeySYBKSRDFRQCMIY-UHFFFAOYSA-N
XLogP3.22
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 118541757) is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is SYBKSRDFRQCMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 350.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 118541757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).