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

• ChemBase ID: 114909
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C1CC1)S)C)C
• Canonical SMILES: Sc1nc(nc2c1c(=O)n(c(=O)n2C)C)C1CC1
• InChI: InChI=1S/C11H12N4O2S/c1-14-8-6(10(16)15(2)11(14)17)9(18)13-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,12,13,18)
• InChIKey: KZMMPVLLFMBGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044350
• PubChem SID: 162101088
• PubChem CID: 16772044

CALCULATED PROPERTIES

• Acid pKa: 7.1878414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4983275
• LogD (pH = 7.4): 1.1114075
• Log P: 1.5068315
• Molar Refractivity: 69.1134 cm^3
• Polarizability: 25.248697 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.139

Product Information

• Purity: 95+%