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

• ChemBase ID: 233036
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CCCCCC)S)CCC)C
• Canonical SMILES: CCCCCCc1nc(S)c2c(n1)n(CCC)c(=O)n(c2=O)C
• InChI: InChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-17-13-12(14(23)18-11)15(21)19(3)16(22)20(13)10-5-2/h4-10H2,1-3H3,(H,17,18,23)
• InChIKey: ITVCTLHRFFWAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654969
• PubChem SID: 164288946
• PubChem CID: 2450202

CALCULATED PROPERTIES

• Acid pKa: 7.5831566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.96111
• LogD (pH = 7.4): 3.7555497
• Log P: 3.9645543
• Molar Refractivity: 94.0177 cm^3
• Polarizability: 35.11654 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 4.969

Product Information

• Purity: 95%