3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine

C18H20N6O — CID 66780496

IUPAC3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine
SMILESCCNc1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1
InChIInChI=1S/C18H20N6O/c1-2-20-17-23-15(24-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-21-16(19)22-11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,21,22)(H,20,23,24)
InChIKeyMQLQQLIKTRETRP-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.01
Rot. Bonds5

About 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine

3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine (PubChem CID 66780496) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine
PubChem CID66780496
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine
SMILESCCNc1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1
InChIInChI=1S/C18H20N6O/c1-2-20-17-23-15(24-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-21-16(19)22-11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,21,22)(H,20,23,24)
InChIKeyMQLQQLIKTRETRP-UHFFFAOYSA-N
XLogP3.01
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine (CID 66780496) is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine is CCNc1nc(C2(c3ccc(-c4cnc(N)nc4)cc3)CCC2)no1.
What is the InChIKey of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine?
The InChIKey is MQLQQLIKTRETRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-20-17-23-15(24-25-17)18(8-3-9-18)14-6-4-12(5-7-14)13-10-21-16(19)22-11-13/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,21,22)(H,20,23,24).
What are the key properties of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine?
3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine has a molecular weight of 336.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-N-ethyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 66780496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).