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

• ChemBase ID: 183695
• Molecular Formular: C12H24N4O2
• Molecular Mass: 256.34456
• Monoisotopic Mass: 256.18992603
• SMILES: C1(=O)N(C(NC(=O)NC(C)C)CC(N1)C)C(C)C
• Canonical SMILES: CC(NC(=O)NC1CC(C)NC(=O)N1C(C)C)C
• InChI: InChI=1S/C12H24N4O2/c1-7(2)13-11(17)15-10-6-9(5)14-12(18)16(10)8(3)4/h7-10H,6H2,1-5H3,(H,14,18)(H2,13,15,17)
• InChIKey: INXKWNSOFHYLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239605
• PubChem CID: 3834463

CALCULATED PROPERTIES

• Acid pKa: 14.138784
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6071848
• LogD (pH = 7.4): 0.6071848
• Log P: 0.6071849
• Molar Refractivity: 68.7737 cm^3
• Polarizability: 26.830135 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds