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

• ChemBase ID: 122454
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(c(c(c(=O)[nH]c1=O)C=O)N)CCc1ccccc1
• Canonical SMILES: O=Cc1c(=O)[nH]c(=O)n(c1N)CCc1ccccc1
• InChI: InChI=1S/C13H13N3O3/c14-11-10(8-17)12(18)15-13(19)16(11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,18,19)
• InChIKey: SWCKHMLRNFNHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216807
• PubChem CID: 16394933

CALCULATED PROPERTIES

• Acid pKa: 9.133941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3087485
• LogD (pH = 7.4): 0.30109617
• Log P: 0.30894688
• Molar Refractivity: 78.3185 cm^3
• Polarizability: 25.916553 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true