2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid

• ChemBase ID: 119235
• Molecular Formular: C9H11N3O5
• Molecular Mass: 241.20074
• Monoisotopic Mass: 241.06987047
• SMILES: N1(C(=O)N(C(=O)C(=CNCC(=O)O)C1=O)C)C
• Canonical SMILES: OC(=O)CNC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C9H11N3O5/c1-11-7(15)5(3-10-4-6(13)14)8(16)12(2)9(11)17/h3,10H,4H2,1-2H3,(H,13,14)
• InChIKey: QLYJEOUIESUAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid
• IUPAC Traditional name: {[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}acetic acid
• Synonyms: 2-(((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)acetic acid

Database IDs

• PubChem SID: 162107432
• PubChem CID: 5538662

CALCULATED PROPERTIES

• Acid pKa: 3.760466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4298391
• LogD (pH = 7.4): -4.9695234
• Log P: -1.689413
• Molar Refractivity: 54.6405 cm^3
• Polarizability: 20.769337 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true