5-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 253682
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: n1(c(=O)n(cc(c1=O)Cc1c(=O)n(c(=O)n(c1)C)C)C)C
• Canonical SMILES: O=c1c(Cc2cn(C)c(=O)n(c2=O)C)cn(c(=O)n1C)C
• InChI: InChI=1S/C13H16N4O4/c1-14-6-8(10(18)16(3)12(14)20)5-9-7-15(2)13(21)17(4)11(9)19/h6-7H,5H2,1-4H3
• InChIKey: PWNPYFFECLSIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-[(1,3-dimethyl-2,4-dioxopyrimidin-5(1H,3H)-yl)methyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09376385
• PubChem SID: 164309592
• PubChem CID: 12754594

CALCULATED PROPERTIES

• Acid pKa: -6.2058797
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.370967
• LogD (pH = 7.4): -4.4754186
• Log P: -0.9330713
• Molar Refractivity: 73.8364 cm^3
• Polarizability: 27.709253 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.163

Product Information

• Purity: 95%