N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C15H12F3N5O — CID 71577040

IUPACN-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccccc1
InChIInChI=1S/C15H12F3N5O/c1-9(10-5-3-2-4-6-10)21-14-19-7-11(8-20-14)12-22-13(24-23-12)15(16,17)18/h2-9H,1H3,(H,19,20,21)
InChIKeyNCQSFVPBYTVJQF-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.72
Rot. Bonds4

About N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 71577040) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID71577040
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC NameN-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESCC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccccc1
InChIInChI=1S/C15H12F3N5O/c1-9(10-5-3-2-4-6-10)21-14-19-7-11(8-20-14)12-22-13(24-23-12)15(16,17)18/h2-9H,1H3,(H,19,20,21)
InChIKeyNCQSFVPBYTVJQF-UHFFFAOYSA-N
XLogP3.72
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 71577040) is N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is CC(Nc1ncc(-c2noc(C(F)(F)F)n2)cn1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is NCQSFVPBYTVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c1-9(10-5-3-2-4-6-10)21-14-19-7-11(8-20-14)12-22-13(24-23-12)15(16,17)18/h2-9H,1H3,(H,19,20,21).
What are the key properties of N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 335.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).