N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

C16H15F3N4O — CID 123576008

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc(C34CNC(CO3)C4)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)14-20-6-5-13(23-14)22-11-3-1-10(2-4-11)15-7-12(8-24-15)21-9-15/h1-6,12,21H,7-9H2,(H,20,22,23)
InChIKeyBYCRBNADMVBJPC-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.83
Rot. Bonds3

About N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 123576008) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID123576008
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nccc(Nc2ccc(C34CNC(CO3)C4)cc2)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)14-20-6-5-13(23-14)22-11-3-1-10(2-4-11)15-7-12(8-24-15)21-9-15/h1-6,12,21H,7-9H2,(H,20,22,23)
InChIKeyBYCRBNADMVBJPC-UHFFFAOYSA-N
XLogP2.83
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
US10450297, Example 347
CID 57584820
5-chloro-N-[3-fluoro-4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325386
5-cyclopropyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325388
N-[4-[(2S)-morpholin-2-yl]phenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 68325398
4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-5-propan-2-ylpyrimidin-2-amine
CID 68325419
N-[4-[(2R)-morpholin-2-yl]phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 68325427
5-bromo-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325431
N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-5-propylpyrimidin-2-amine
CID 68325432
5-bromo-N-(4-morpholin-2-ylphenyl)pyrimidin-2-amine
CID 68325433
N-(2-fluoro-4-morpholin-2-ylphenyl)-5-propylpyrimidin-2-amine
CID 68325434
5-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325439

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 123576008) is N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nccc(Nc2ccc(C34CNC(CO3)C4)cc2)n1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is BYCRBNADMVBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)14-20-6-5-13(23-14)22-11-3-1-10(2-4-11)15-7-12(8-24-15)21-9-15/h1-6,12,21H,7-9H2,(H,20,22,23).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 336.32 g/mol, XLogP of 2.83, 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[2.2.1]heptan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 123576008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).