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

• ChemBase ID: 122452
• Molecular Formular: C11H8ClN3O3
• Molecular Mass: 265.65252
• Monoisotopic Mass: 265.02541881
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClN3O3/c12-6-1-3-7(4-2-6)15-9(13)8(5-16)10(17)14-11(15)18/h1-5H,13H2,(H,14,17,18)
• InChIKey: HGPDFCPJGNYKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216805
• PubChem CID: 16394931

CALCULATED PROPERTIES

• Acid pKa: 8.35472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5572159
• LogD (pH = 7.4): 0.5126553
• Log P: 0.5578157
• Molar Refractivity: 73.5333 cm^3
• Polarizability: 24.181377 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true