2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-4-ol

• ChemBase ID: 166652
• Molecular Formular: C19H31N7O5
• Molecular Mass: 437.49334
• Monoisotopic Mass: 437.23866713
• SMILES: n1c(nc2c(c1N1CCCCC1)nc(nc2O)N(CCO)CCO)N(CCO)CCO
• Canonical SMILES: OCCN(c1nc(N2CCCCC2)c2c(n1)c(O)nc(n2)N(CCO)CCO)CCO
• InChI: InChI=1S/C19H31N7O5/c27-10-6-25(7-11-28)18-21-15-14(16(22-18)24-4-2-1-3-5-24)20-19(23-17(15)31)26(8-12-29)9-13-30/h27-30H,1-13H2,(H,20,23,31)
• InChIKey: HRCDJNOCBFGVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-4-ol
• IUPAC Traditional name: 2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-4-ol
• Synonyms: 2,6-Bis[bis(2-hydroxyethyl)amino]-8-(1-piperidinyl)pyrimido[5,4-d]pyrimidin-4(3H)-one; 4-Despiperidinyl-4-hydroxy Dipyridamole

Database IDs

• CAS Number: 68006-07-5
• PubChem SID: 162260785
• PubChem CID: 71315815

CALCULATED PROPERTIES

• Acid pKa: 11.275686
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 0.52213067
• LogD (pH = 7.4): 0.54406667
• Log P: 0.5444139
• Molar Refractivity: 118.1897 cm^3
• Polarizability: 44.07944 Å^3
• Polar Surface Area: 162.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D297200

A degradation product of Dipyridamole (D492625). Dipyridamole impurity.

REFERENCES

• Wasilewska, L., et al.: Acta Poloniae Pharma., 35, 215 (1978)