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

C16H16N6O — CID 56848704

IUPAC3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(N)n4)CCC3)cc2)cn1
InChIInChI=1S/C16H16N6O/c17-14-19-8-11(9-20-14)10-2-4-12(5-3-10)16(6-1-7-16)13-21-15(18)23-22-13/h2-5,8-9H,1,6-7H2,(H2,17,19,20)(H2,18,21,22)
InChIKeySJFRRMIBCZQSMO-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.16
Rot. Bonds3

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

3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine (PubChem CID 56848704) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine
PubChem CID56848704
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(N)n4)CCC3)cc2)cn1
InChIInChI=1S/C16H16N6O/c17-14-19-8-11(9-20-14)10-2-4-12(5-3-10)16(6-1-7-16)13-21-15(18)23-22-13/h2-5,8-9H,1,6-7H2,(H2,17,19,20)(H2,18,21,22)
InChIKeySJFRRMIBCZQSMO-UHFFFAOYSA-N
XLogP2.16
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.16
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]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine (CID 56848704) is 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine is Nc1ncc(-c2ccc(C3(c4noc(N)n4)CCC3)cc2)cn1.
What is the InChIKey of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is SJFRRMIBCZQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c17-14-19-8-11(9-20-14)10-2-4-12(5-3-10)16(6-1-7-16)13-21-15(18)23-22-13/h2-5,8-9H,1,6-7H2,(H2,17,19,20)(H2,18,21,22).
What are the key properties of 3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine?
3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 308.35 g/mol, XLogP of 2.16, 3 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]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 56848704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).