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

• ChemBase ID: 253469
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(nc(n2)C1CC1)S)C1CC1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1C1CC1)nc(nc2S)C1CC1
• InChI: InChI=1S/C12H12N4O2S/c17-10-7-9(16(6-3-4-6)12(18)15-10)13-8(5-1-2-5)14-11(7)19/h5-6H,1-4H2,(H,13,14,19)(H,15,17,18)
• InChIKey: BOSNBKBZUBMANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dicyclopropyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1,7-dicyclopropyl-5-sulfanyl-3H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• Synonyms: 1,7-dicyclopropyl-5-mercaptopyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09040527
• PubChem SID: 164309379
• PubChem CID: 16227841

CALCULATED PROPERTIES

• Acid pKa: 7.1761303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6982867
• LogD (pH = 7.4): 1.300409
• Log P: 1.7070286
• Molar Refractivity: 71.4279 cm^3
• Polarizability: 26.36493 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.08

Product Information

• Purity: 95%