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

• ChemBase ID: 233037
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: n1(c(=O)n(c(=O)c2c1nc(nc2S)CC(C)(C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c2nc(nc(c2c(=O)n(c1=O)C)S)CC(C)(C)C)C
• InChI: InChI=1S/C16H24N4O2S/c1-9(2)8-20-12-11(14(21)19(6)15(20)22)13(23)18-10(17-12)7-16(3,4)5/h9H,7-8H2,1-6H3,(H,17,18,23)
• InChIKey: XYNDYISFRTXYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654970
• PubChem SID: 164288947
• PubChem CID: 2450205

CALCULATED PROPERTIES

• Acid pKa: 7.581872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7503972
• LogD (pH = 7.4): 3.544367
• Log P: 3.7538514
• Molar Refractivity: 93.71 cm^3
• Polarizability: 35.11639 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.579

Product Information

• Purity: 95%