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

C11H16N6OS — CID 39047747

IUPAC2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCC(C)Cc1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-6(2)3-9-16-10(18-17-9)5-19-11-14-7(12)4-8(13)15-11/h4,6H,3,5H2,1-2H3,(H4,12,13,14,15)
InChIKeyBHQURKODBULAMV-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.51
Rot. Bonds5

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

2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 39047747) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID39047747
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCC(C)Cc1noc(CSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N6OS/c1-6(2)3-9-16-10(18-17-9)5-19-11-14-7(12)4-8(13)15-11/h4,6H,3,5H2,1-2H3,(H4,12,13,14,15)
InChIKeyBHQURKODBULAMV-UHFFFAOYSA-N
XLogP1.51
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 39047747) is 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine is CC(C)Cc1noc(CSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is BHQURKODBULAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-6(2)3-9-16-10(18-17-9)5-19-11-14-7(12)4-8(13)15-11/h4,6H,3,5H2,1-2H3,(H4,12,13,14,15).
What are the key properties of 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 280.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 39047747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).