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

• ChemBase ID: 114908
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CC)S)C)C
• Canonical SMILES: CCc1nc(S)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H12N4O2S/c1-4-5-11-7-6(8(17)12-5)9(15)14(3)10(16)13(7)2/h4H2,1-3H3,(H,11,12,17)
• InChIKey: IBQJUZZOVDQMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048775
• PubChem SID: 162100253
• PubChem CID: 16776328

CALCULATED PROPERTIES

• Acid pKa: 7.1952105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4322417
• LogD (pH = 7.4): 1.0493313
• Log P: 1.4406043
• Molar Refractivity: 66.3411 cm^3
• Polarizability: 24.13301 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.015

Product Information

• Purity: 95+%