3-methyl-1-[3,5,5-trimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]urea

• ChemBase ID: 181706
• Molecular Formular: C12H24N4O2
• Molecular Mass: 256.34456
• Monoisotopic Mass: 256.18992603
• SMILES: N1(C(C(C(NC1=O)C(C)C)(C)C)NC(=O)NC)C
• Canonical SMILES: CNC(=O)NC1N(C)C(=O)NC(C1(C)C)C(C)C
• InChI: InChI=1S/C12H24N4O2/c1-7(2)8-12(3,4)9(15-10(17)13-5)16(6)11(18)14-8/h7-9H,1-6H3,(H,14,18)(H2,13,15,17)
• InChIKey: JMFQNZRZWKLBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3,5,5-trimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]urea
• IUPAC Traditional name: 1-(6-isopropyl-3,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl)-3-methylurea

Database IDs

• PubChem SID: 164237616
• PubChem CID: 4637234

CALCULATED PROPERTIES

• Acid pKa: 14.125459
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7092458
• LogD (pH = 7.4): 0.70924586
• Log P: 0.7092459
• Molar Refractivity: 68.6074 cm^3
• Polarizability: 26.830135 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds