2,3,5-trimethyl-6-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219618
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H26N4O4/c1-15-17(3)32-21-14-22-20(13-19(15)21)16(2)18(24(31)33-22)5-6-23(30)28-9-11-29(12-10-28)25-26-7-4-8-27-25/h4,7-8,13-14H,5-6,9-12H2,1-3H3
• InChIKey: JDRZPFIMODVVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-6-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2,3,5-trimethyl-6-{3-oxo-3-[4-(pyrimidin-2-yl)piperazin-1-yl]propyl}furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275528
• PubChem CID: 16409513

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.051111
• LogD (pH = 7.4): 3.0532045
• Log P: 3.0532312
• Molar Refractivity: 124.8616 cm^3
• Polarizability: 47.760757 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds