1-[(4R)-3,6-dimethyl-2-oxo-1,3-diazinan-4-yl]-3-methylurea

• ChemBase ID: 182285
• Molecular Formular: C8H16N4O2
• Molecular Mass: 200.23824
• Monoisotopic Mass: 200.12732577
• SMILES: N1(C(=O)NC(C[C@@H]1NC(=O)NC)C)C
• Canonical SMILES: CNC(=O)N[C@H]1CC(C)NC(=O)N1C
• InChI: InChI=1S/C8H16N4O2/c1-5-4-6(11-7(13)9-2)12(3)8(14)10-5/h5-6H,4H2,1-3H3,(H,10,14)(H2,9,11,13)/t5?,6-/m1/s1
• InChIKey: WWRNUKIXISJYIB-PRJDIBJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R)-3,6-dimethyl-2-oxo-1,3-diazinan-4-yl]-3-methylurea
• IUPAC Traditional name: 1-[(4R)-3,6-dimethyl-2-oxo-1,3-diazinan-4-yl]-3-methylurea

Database IDs

• PubChem SID: 164238195
• PubChem CID: 16395409

CALCULATED PROPERTIES

• Acid pKa: 13.938334
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.9395811
• LogD (pH = 7.4): -0.93958116
• Log P: -0.93958104
• Molar Refractivity: 50.4389 cm^3
• Polarizability: 19.517702 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds