7-tert-butyl-1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 232456
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C(C)(C)C)S)C)C
• Canonical SMILES: Sc1nc(nc2c1c(=O)n(c(=O)n2C)C)C(C)(C)C
• InChI: InChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)
• InChIKey: NXKJFKZBSPLWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 7-tert-butyl-1,3-dimethyl-5-sulfanyl-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• Synonyms: 7-tert-Butyl-5-mercapto-1,3-dimethyl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD04621489
• PubChem SID: 164288366
• PubChem CID: 2393535

CALCULATED PROPERTIES

• Acid pKa: 7.344265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5612292
• LogD (pH = 7.4): 2.2546337
• Log P: 2.56718
• Molar Refractivity: 75.4166 cm^3
• Polarizability: 27.7864 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%