3,7-dimethyl-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 233038
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: n1(c(=O)n(c(=O)c2c1nc(nc2S)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c2nc(C)nc(c2c(=O)n(c1=O)C)S)C
• InChI: InChI=1S/C12H16N4O2S/c1-6(2)5-16-9-8(10(19)14-7(3)13-9)11(17)15(4)12(16)18/h6H,5H2,1-4H3,(H,13,14,19)
• InChIKey: BBMJBCYRGOJKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660490
• PubChem SID: 164288948
• PubChem CID: 2574885

CALCULATED PROPERTIES

• Acid pKa: 7.3542914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0097117
• LogD (pH = 7.4): 1.7079014
• Log P: 2.0155282
• Molar Refractivity: 75.4584 cm^3
• Polarizability: 27.78743 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%