2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine

C11H16N6S — CID 80963035

IUPAC2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
SMILESCNc1cc(Sc2ncn[nH]2)nc(C(C)(C)C)n1
InChIInChI=1S/C11H16N6S/c1-11(2,3)9-15-7(12-4)5-8(16-9)18-10-13-6-14-17-10/h5-6H,1-4H3,(H,12,15,16)(H,13,14,17)
InChIKeyGSTXYJSLSJHDMP-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.09
Rot. Bonds3

About 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine

2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine (PubChem CID 80963035) has the molecular formula C11H16N6S and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
PubChem CID80963035
Molecular FormulaC11H16N6S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
SMILESCNc1cc(Sc2ncn[nH]2)nc(C(C)(C)C)n1
InChIInChI=1S/C11H16N6S/c1-11(2,3)9-15-7(12-4)5-8(16-9)18-10-13-6-14-17-10/h5-6H,1-4H3,(H,12,15,16)(H,13,14,17)
InChIKeyGSTXYJSLSJHDMP-UHFFFAOYSA-N
XLogP2.09
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine (CID 80963035) is 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine is CNc1cc(Sc2ncn[nH]2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?
The InChIKey is GSTXYJSLSJHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6S/c1-11(2,3)9-15-7(12-4)5-8(16-9)18-10-13-6-14-17-10/h5-6H,1-4H3,(H,12,15,16)(H,13,14,17).
What are the key properties of 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?
2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine has a molecular weight of 264.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 80963035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).