2,7-dimethyl-3H,4H-[1,3]diazino[4,5-d]pyrimidine-4-thione

• ChemBase ID: 276341
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: c12c(c(=S)[nH]c(n1)C)cnc(n2)C
• Canonical SMILES: Cc1ncc2c(n1)nc([nH]c2=S)C
• InChI: InChI=1S/C8H8N4S/c1-4-9-3-6-7(10-4)11-5(2)12-8(6)13/h3H,1-2H3,(H,9,10,11,12,13)
• InChIKey: WGANQZACWVHVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-3H,4H-[1,3]diazino[4,5-d]pyrimidine-4-thione
• IUPAC Traditional name: 2,7-dimethyl-3H-[1,3]diazino[4,5-d]pyrimidine-4-thione
• Synonyms: 2,7-dimethylpyrimido[4,5-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD19382147
• PubChem SID: 164332251
• PubChem CID: 54594142

CALCULATED PROPERTIES

• Acid pKa: 7.604519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6429661
• LogD (pH = 7.4): 0.4581358
• Log P: 0.64608556
• Molar Refractivity: 56.983 cm^3
• Polarizability: 20.183504 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.381

Product Information

• Purity: 95%