1,4-dimethyl 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino]but-2-enedioate

• ChemBase ID: 113060
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)NC(=CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(=CC(=O)OC)Nc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C10H11N3O6/c1-18-7(14)3-5(9(16)19-2)12-6-4-11-10(17)13-8(6)15/h3-4,12H,1-2H3,(H2,11,13,15,17)
• InChIKey: VAOSHIBRYOHCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino]but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl 2-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)amino]but-2-enedioate
• Synonyms: 2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester

Database IDs

• CAS Number: 60458-95-9
• PubChem SID: 162099046
• PubChem CID: 71299799

CALCULATED PROPERTIES

• Acid pKa: 9.512927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1195968
• LogD (pH = 7.4): -1.1228527
• Log P: -1.1195551
• Molar Refractivity: 62.2201 cm^3
• Polarizability: 23.321283 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%