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

• ChemBase ID: 185663
• Molecular Formular: C6H12N4O2
• Molecular Mass: 172.18508
• Monoisotopic Mass: 172.09602564
• SMILES: N1C(=O)NC(C[C@H]1NC(=O)N)C
• Canonical SMILES: CC1C[C@@H](NC(=O)N)NC(=O)N1
• InChI: InChI=1S/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)/t3?,4-/m0/s1
• InChIKey: CZAUMIGWDFREBR-BKLSDQPFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241573
• PubChem CID: 16396362

CALCULATED PROPERTIES

• Acid pKa: 13.2821045
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.3869332
• LogD (pH = 7.4): -1.3869337
• Log P: -1.3869332
• Molar Refractivity: 40.6455 cm^3
• Polarizability: 15.881241 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds