(4aS,8aS)-5-(furan-2-yl)-1,4,6-trimethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase ID: 182412
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1occc1)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(c1ccco1)N(C(=O)N2)C)C
• InChI: InChI=1S/C13H18N4O3/c1-7-9-10(8-5-4-6-20-8)16(2)13(19)15-11(9)17(3)12(18)14-7/h4-7,9-11H,1-3H3,(H,14,18)(H,15,19)/t7?,9-,10?,11-/m0/s1
• InChIKey: SHKPILSSTFYILQ-WSDNFHDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-5-(furan-2-yl)-1,4,6-trimethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC Traditional name: (4aS,8aS)-5-(furan-2-yl)-1,4,6-trimethyl-hexahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

Database IDs

• PubChem SID: 164238322
• PubChem CID: 16395438

CALCULATED PROPERTIES

• Acid pKa: 12.7222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.08217705
• LogD (pH = 7.4): -0.0821789
• Log P: -0.082177006
• Molar Refractivity: 70.1459 cm^3
• Polarizability: 27.098135 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds