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

• ChemBase ID: 183574
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)/C=C/c1ccccc1)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(/C=C/c1ccccc1)N(C)C(=O)N2)C
• InChI: InChI=1S/C17H22N4O2/c1-11-14-13(10-9-12-7-5-4-6-8-12)20(2)17(23)19-15(14)21(3)16(22)18-11/h4-11,13-15H,1-3H3,(H,18,22)(H,19,23)/b10-9+/t11?,13?,14-,15-/m0/s1
• InChIKey: TYOLRTYWMXRCLK-DLQKHVJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239484
• PubChem CID: 16395739

CALCULATED PROPERTIES

• Acid pKa: 13.395211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5696669
• LogD (pH = 7.4): 1.5696665
• Log P: 1.5696669
• Molar Refractivity: 88.0736 cm^3
• Polarizability: 33.655605 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (6:7)
• Classification: Derivatives & analogs of Natural Compounds