(6E)-6-[(dimethylamino)methylidene]-1,3-dimethyl-1H,2H,3H,4H,5H,6H-furo[2,3-d]pyrimidine-2,4,5-trione

• ChemBase ID: 41921
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(=O)/C(=C\N(C)C)/O2
• Canonical SMILES: CN(/C=C\1/Oc2c(C1=O)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C11H13N3O4/c1-12(2)5-6-8(15)7-9(16)13(3)11(17)14(4)10(7)18-6/h5H,1-4H3/b6-5+
• InChIKey: HSCPDLJCMIRSHH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E)-6-[(dimethylamino)methylidene]-1,3-dimethyl-1H,2H,3H,4H,5H,6H-furo[2,3-d]pyrimidine-2,4,5-trione
• IUPAC Traditional name: (6E)-6-[(dimethylamino)methylidene]-1,3-dimethylfuro[2,3-d]pyrimidine-2,4,5-trione
• Synonyms: 6-[(E)-(Dimethylamino)methylidene]-1,3-dimethyl-furo[2,3-d]pyrimidine-2,4,5(1H,3H,6H)-trione; 6-[(E)-(dimethylamino)methylidene]-1,3-dimethylfuro[2,3-d]pyrimidine-2,4,5(1H,3H,6H)-trione

Database IDs

• MDL Number: MFCD06200980
• PubChem SID: 162046684
• PubChem CID: 2764186

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4377229
• LogD (pH = 7.4): -0.42843282
• Log P: -0.42831308
• Molar Refractivity: 73.4761 cm^3
• Polarizability: 23.507088 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%