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

• ChemBase ID: 233039
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C(C)C)S)CCC)C
• Canonical SMILES: CCCn1c2nc(nc(c2c(=O)n(c1=O)C)S)C(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-5-6-17-10-8(12(18)16(4)13(17)19)11(20)15-9(14-10)7(2)3/h7H,5-6H2,1-4H3,(H,14,15,20)
• InChIKey: ZCABBZHPDLKAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654971
• PubChem SID: 164288949
• PubChem CID: 2450203

CALCULATED PROPERTIES

• Acid pKa: 7.4140487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8151858
• LogD (pH = 7.4): 2.540924
• Log P: 2.8202589
• Molar Refractivity: 80.1882 cm^3
• Polarizability: 29.616829 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%