6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 122455
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)Cc1occc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)Cc1ccco1
• InChI: InChI=1S/C10H9N3O4/c11-8-7(5-14)9(15)12-10(16)13(8)4-6-2-1-3-17-6/h1-3,5H,4,11H2,(H,12,15,16)
• InChIKey: RYBVSNDSEGLPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-3H-pyrimidine-5-carbaldehyde
• Synonyms: 6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• PubChem SID: 162216808
• PubChem CID: 8027202

CALCULATED PROPERTIES

• Acid pKa: 9.122084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.91965556
• LogD (pH = 7.4): -0.92753345
• Log P: -0.9194677
• Molar Refractivity: 65.9544 cm^3
• Polarizability: 21.077156 Å^3
• Polar Surface Area: 105.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true