5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine

C17H14F3N5O — CID 129032682

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine
SMILESFc1ccc(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1
InChIInChI=1S/C17H14F3N5O/c18-12-4-2-11(3-5-12)17(6-1-7-17)23-16-21-8-10(9-22-16)14-24-25-15(26-14)13(19)20/h2-5,8-9,13H,1,6-7H2,(H,21,22,23)
InChIKeyXWIRZMLXWLSWLU-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.09
Rot. Bonds5

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine (PubChem CID 129032682) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine
PubChem CID129032682
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine
SMILESFc1ccc(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1
InChIInChI=1S/C17H14F3N5O/c18-12-4-2-11(3-5-12)17(6-1-7-17)23-16-21-8-10(9-22-16)14-24-25-15(26-14)13(19)20/h2-5,8-9,13H,1,6-7H2,(H,21,22,23)
InChIKeyXWIRZMLXWLSWLU-UHFFFAOYSA-N
XLogP4.09
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine (CID 129032682) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine is Fc1ccc(C2(Nc3ncc(-c4nnc(C(F)F)o4)cn3)CCC2)cc1.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine?
The InChIKey is XWIRZMLXWLSWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c18-12-4-2-11(3-5-12)17(6-1-7-17)23-16-21-8-10(9-22-16)14-24-25-15(26-14)13(19)20/h2-5,8-9,13H,1,6-7H2,(H,21,22,23).
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine has a molecular weight of 361.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)cyclobutyl]pyrimidin-2-amine is sourced from PubChem (CID 129032682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).