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

C12H17N5OS — CID 38968683

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2noc(C(C)(C)C)n2)n1
InChIInChI=1S/C12H17N5OS/c1-7-5-8(13)15-11(14-7)19-6-9-16-10(18-17-9)12(2,3)4/h5H,6H2,1-4H3,(H2,13,14,15)
InChIKeyQKIFTPDTHWQFMX-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.34
Rot. Bonds3

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

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 38968683) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID38968683
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2noc(C(C)(C)C)n2)n1
InChIInChI=1S/C12H17N5OS/c1-7-5-8(13)15-11(14-7)19-6-9-16-10(18-17-9)12(2,3)4/h5H,6H2,1-4H3,(H2,13,14,15)
InChIKeyQKIFTPDTHWQFMX-UHFFFAOYSA-N
XLogP2.34
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 38968683) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2noc(C(C)(C)C)n2)n1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is QKIFTPDTHWQFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-7-5-8(13)15-11(14-7)19-6-9-16-10(18-17-9)12(2,3)4/h5H,6H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 279.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 38968683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).