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

• ChemBase ID: 114906
• Molecular Formular: C12H10N4O2S2
• Molecular Mass: 306.3634
• Monoisotopic Mass: 306.02451758
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)c1sccc1)S)C)C
• Canonical SMILES: Sc1nc(nc2c1c(=O)n(c(=O)n2C)C)c1cccs1
• InChI: InChI=1S/C12H10N4O2S2/c1-15-9-7(11(17)16(2)12(15)18)10(19)14-8(13-9)6-4-3-5-20-6/h3-5H,1-2H3,(H,13,14,19)
• InChIKey: BLEIJMNHVHTPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986376
• PubChem SID: 162100026
• PubChem CID: 33676471

CALCULATED PROPERTIES

• Acid pKa: 7.278001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2676816
• LogD (pH = 7.4): 1.9283277
• Log P: 2.2746048
• Molar Refractivity: 89.3908 cm^3
• Polarizability: 29.463324 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.352

Product Information

• Purity: 95+%