6-amino-5-(furan-2-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114704
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)N)C(=O)c1occc1
• Canonical SMILES: O=C(c1c(N)n(C)c(=O)n(c1=O)C)c1ccco1
• InChI: InChI=1S/C11H11N3O4/c1-13-9(12)7(10(16)14(2)11(13)17)8(15)6-4-3-5-18-6/h3-5H,12H2,1-2H3
• InChIKey: OAEJLQRPTLPJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(furan-2-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(furan-2-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-Amino-5-(2-furoyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD07803525
• PubChem SID: 162100020
• PubChem CID: 7147104

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5074729
• LogD (pH = 7.4): -0.5074102
• Log P: -0.50740945
• Molar Refractivity: 70.981 cm^3
• Polarizability: 22.882166 Å^3
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.373

Product Information

• Purity: 95+%