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

• ChemBase ID: 119234
• Molecular Formular: C7H7N3O5
• Molecular Mass: 213.14758
• Monoisotopic Mass: 213.03857034
• SMILES: C1(=CNCC(=O)O)C(=O)NC(=O)NC1=O
• Canonical SMILES: OC(=O)CNC=C1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C7H7N3O5/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,8H,2H2,(H,11,12)(H2,9,10,13,14,15)
• InChIKey: PVTXMDYAYOSEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107953
• PubChem CID: 6084078

CALCULATED PROPERTIES

• Acid pKa: 3.5477788
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.0846553
• LogD (pH = 7.4): -5.6398373
• Log P: -2.136765
• Molar Refractivity: 44.8471 cm^3
• Polarizability: 17.176973 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true