2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine

C12H17N5S2 — CID 80963962

IUPAC2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine
SMILESCCc1nsc(Sc2cc(N)nc(C(C)(C)C)n2)n1
InChIInChI=1S/C12H17N5S2/c1-5-8-15-11(19-17-8)18-9-6-7(13)14-10(16-9)12(2,3)4/h6H,5H2,1-4H3,(H2,13,14,16)
InChIKeyGGRAKSPTYHHGNX-UHFFFAOYSA-N
MW295.44 g/mol
LogP2.92
Rot. Bonds3

About 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine

2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine (PubChem CID 80963962) has the molecular formula C12H17N5S2 and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine
PubChem CID80963962
Molecular FormulaC12H17N5S2
Molecular Weight295.44 g/mol
Exact Mass295.09
IUPAC Name2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine
SMILESCCc1nsc(Sc2cc(N)nc(C(C)(C)C)n2)n1
InChIInChI=1S/C12H17N5S2/c1-5-8-15-11(19-17-8)18-9-6-7(13)14-10(16-9)12(2,3)4/h6H,5H2,1-4H3,(H2,13,14,16)
InChIKeyGGRAKSPTYHHGNX-UHFFFAOYSA-N
XLogP2.92
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine (CID 80963962) is 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine is CCc1nsc(Sc2cc(N)nc(C(C)(C)C)n2)n1.
What is the InChIKey of 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine?
The InChIKey is GGRAKSPTYHHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S2/c1-5-8-15-11(19-17-8)18-9-6-7(13)14-10(16-9)12(2,3)4/h6H,5H2,1-4H3,(H2,13,14,16).
What are the key properties of 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine?
2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine has a molecular weight of 295.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 80963962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).