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

• ChemBase ID: 233035
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CC(C)C)S)CCC)C
• Canonical SMILES: CCCn1c2nc(CC(C)C)nc(c2c(=O)n(c1=O)C)S
• InChI: InChI=1S/C14H20N4O2S/c1-5-6-18-11-10(13(19)17(4)14(18)20)12(21)16-9(15-11)7-8(2)3/h8H,5-7H2,1-4H3,(H,15,16,21)
• InChIKey: SQMQOJWODGYNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654968
• PubChem SID: 164288945
• PubChem CID: 2450200

CALCULATED PROPERTIES

• Acid pKa: 7.4767413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0073724
• LogD (pH = 7.4): 2.760192
• Log P: 3.0117674
• Molar Refractivity: 84.7633 cm^3
• Polarizability: 31.448833 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%