7-tert-butyl-3-methyl-1-propyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 233034
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C(C)(C)C)S)CCC)C
• Canonical SMILES: CCCn1c2nc(nc(c2c(=O)n(c1=O)C)S)C(C)(C)C
• InChI: InChI=1S/C14H20N4O2S/c1-6-7-18-9-8(11(19)17(5)13(18)20)10(21)16-12(15-9)14(2,3)4/h6-7H2,1-5H3,(H,15,16,21)
• InChIKey: JDVUKNWVXXVUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654967
• PubChem SID: 164288944
• PubChem CID: 2450201

CALCULATED PROPERTIES

• Acid pKa: 7.4713945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.405724
• LogD (pH = 7.4): 3.1563077
• Log P: 3.4101732
• Molar Refractivity: 84.6892 cm^3
• Polarizability: 31.448244 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%