5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine

C18H16N8O — CID 56848769

IUPAC5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cn[nH]n5)n4)CCC3)cc2)cn1
InChIInChI=1S/C18H16N8O/c19-17-20-8-12(9-21-17)11-2-4-13(5-3-11)18(6-1-7-18)16-23-15(27-25-16)14-10-22-26-24-14/h2-5,8-10H,1,6-7H2,(H2,19,20,21)(H,22,24,26)
InChIKeyBTQYIFBOCHWFEJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.36
Rot. Bonds4

About 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine

5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (PubChem CID 56848769) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
PubChem CID56848769
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cn[nH]n5)n4)CCC3)cc2)cn1
InChIInChI=1S/C18H16N8O/c19-17-20-8-12(9-21-17)11-2-4-13(5-3-11)18(6-1-7-18)16-23-15(27-25-16)14-10-22-26-24-14/h2-5,8-10H,1,6-7H2,(H2,19,20,21)(H,22,24,26)
InChIKeyBTQYIFBOCHWFEJ-UHFFFAOYSA-N
XLogP2.36
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine (CID 56848769) is 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cn[nH]n5)n4)CCC3)cc2)cn1.
What is the InChIKey of 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
The InChIKey is BTQYIFBOCHWFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O/c19-17-20-8-12(9-21-17)11-2-4-13(5-3-11)18(6-1-7-18)16-23-15(27-25-16)14-10-22-26-24-14/h2-5,8-10H,1,6-7H2,(H2,19,20,21)(H,22,24,26).
What are the key properties of 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine?
5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine has a molecular weight of 360.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56848769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).