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

• ChemBase ID: 184705
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1c(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1C1N(C)C(=O)N[C@@H]2[C@H]1C(C)NC(=O)N2C
• InChI: InChI=1S/C17H24N4O3/c1-9-6-7-11(12(8-9)24-5)14-13-10(2)18-16(22)21(4)15(13)19-17(23)20(14)3/h6-8,10,13-15H,1-5H3,(H,18,22)(H,19,23)/t10?,13-,14?,15-/m0/s1
• InChIKey: NAWGKDIMLGSLRQ-GOVRHWKRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240615
• PubChem CID: 16396061

CALCULATED PROPERTIES

• Acid pKa: 13.204772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1659497
• LogD (pH = 7.4): 1.1659491
• Log P: 1.1659497
• Molar Refractivity: 89.2594 cm^3
• Polarizability: 34.448982 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (5:4)
• Classification: Derivatives & analogs of Natural Compounds