2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine

C11H16N6OS — CID 39048977

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)c1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-11(2,3)9-16-8(18-17-9)5-19-10-14-6(12)4-7(13)15-10/h4H,5H2,1-3H3,(H4,12,13,14,15)
InChIKeyJFSKMJTWEIAXFS-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.61
Rot. Bonds3

About 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 39048977) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID39048977
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)c1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-11(2,3)9-16-8(18-17-9)5-19-10-14-6(12)4-7(13)15-10/h4H,5H2,1-3H3,(H4,12,13,14,15)
InChIKeyJFSKMJTWEIAXFS-UHFFFAOYSA-N
XLogP1.61
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 39048977) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine is CC(C)(C)c1noc(CSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is JFSKMJTWEIAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-11(2,3)9-16-8(18-17-9)5-19-10-14-6(12)4-7(13)15-10/h4H,5H2,1-3H3,(H4,12,13,14,15).
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 280.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 39048977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).