2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine

C13H19N3S2 — CID 170019849

IUPAC2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine
SMILESCCc1cc(C(C)C)nc2nc(CCSS)cn12
InChIInChI=1S/C13H19N3S2/c1-4-11-7-12(9(2)3)15-13-14-10(5-6-18-17)8-16(11)13/h7-9,17H,4-6H2,1-3H3
InChIKeyRULZFRWBEALSRX-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine

2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine (PubChem CID 170019849) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine
PubChem CID170019849
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine
SMILESCCc1cc(C(C)C)nc2nc(CCSS)cn12
InChIInChI=1S/C13H19N3S2/c1-4-11-7-12(9(2)3)15-13-14-10(5-6-18-17)8-16(11)13/h7-9,17H,4-6H2,1-3H3
InChIKeyRULZFRWBEALSRX-UHFFFAOYSA-N
XLogP3.54
TPSA30.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine (CID 170019849) is 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine is CCc1cc(C(C)C)nc2nc(CCSS)cn12.
What is the InChIKey of 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine?
The InChIKey is RULZFRWBEALSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-4-11-7-12(9(2)3)15-13-14-10(5-6-18-17)8-16(11)13/h7-9,17H,4-6H2,1-3H3.
What are the key properties of 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine?
2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine has a molecular weight of 281.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(disulfanyl)ethyl]-5-ethyl-7-propan-2-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 170019849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).