6-[bis(2-hydroxyethyl)amino]-3-butyl-2-methyl-8-(piperidin-1-yl)-3H,4H-[1,3]diazino[5,4-d]pyrimidin-4-one

• ChemBase ID: 189436
• Molecular Formular: C20H32N6O3
• Molecular Mass: 404.50648
• Monoisotopic Mass: 404.25358891
• SMILES: c12c(c(=O)n(c(n1)C)CCCC)nc(nc2N1CCCCC1)N(CCO)CCO
• Canonical SMILES: CCCCn1c(C)nc2c(c1=O)nc(nc2N1CCCCC1)N(CCO)CCO
• InChI: InChI=1S/C20H32N6O3/c1-3-4-10-26-15(2)21-16-17(19(26)29)22-20(25(11-13-27)12-14-28)23-18(16)24-8-6-5-7-9-24/h27-28H,3-14H2,1-2H3
• InChIKey: AMIJVLAHXSGNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[bis(2-hydroxyethyl)amino]-3-butyl-2-methyl-8-(piperidin-1-yl)-3H,4H-[1,3]diazino[5,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[bis(2-hydroxyethyl)amino]-3-butyl-2-methyl-8-(piperidin-1-yl)-[1,3]diazino[5,4-d]pyrimidin-4-one

Database IDs

• PubChem SID: 164245346
• PubChem CID: 1795400

CALCULATED PROPERTIES

• Acid pKa: 15.272665
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.7422373
• LogD (pH = 7.4): 1.7428412
• Log P: 1.7428489
• Molar Refractivity: 116.2958 cm^3
• Polarizability: 41.829193 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds