2-amino-4-phenethylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione|2-amino-4-(2-phenylethyl)-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione|2-amino-4-(2-phenylethyl)-6H-[1,3]thiazolo[4,5-d]pyrimidi...

General Information

Structure

Molecular Formula

C₁₃H₁₂N₄O₂S

Molecular Mass

288.32498

Exact Mass

288.06809664

Charge

InChI

InChI=1S/C13H12N4O2S/c14-12-15-10-9(20-12)11(18)16-13(19)17(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,15)(H,16,18,19)

InChIKey

YBOCXMILQKELLL-UHFFFAOYSA-N

Canonic Smiles

Nc1sc2c(n1)n(CCc1ccccc1)c(=O)[nH]c2=O

Isomeric Smiles

c12n(c(=O)[nH]c(=O)c1sc(n2)N)CCc1ccccc1

Calculated Properties

JChem

Acid pKa

8.912428

H Acceptors

H Donor

LogD (pH = 5.5)

1.8649957

LogD (pH = 7.4)

1.8521687

Log P

1.8651618

Molar Refractivity

75.7393

Polarizability

27.761795

Polar Surface Area

88.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-amino-4-phenethylthiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

IUPAC name

2-amino-4-(2-phenylethyl)-4H,5H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

IUPAC Traditional name

2-amino-4-(2-phenylethyl)-6H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

Names and Identifiers

Registration numbers

PubChem CID

2996850

PubChem SID

162216748

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122395