1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 253795
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1(c(=O)c(cn(c1=O)C)C(=O)N)C
• Canonical SMILES: NC(=O)c1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H9N3O3/c1-9-3-4(5(8)11)6(12)10(2)7(9)13/h3H,1-2H3,(H2,8,11)
• InChIKey: VMZCIAQOMWFRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Database IDs

• CAS Number: 38009-11-9
• MDL Number: MFCD09388792
• PubChem SID: 164309705
• PubChem CID: 12458448

CALCULATED PROPERTIES

• Acid pKa: 15.417319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6276387
• LogD (pH = 7.4): -1.6276383
• Log P: -1.6276383
• Molar Refractivity: 43.6592 cm^3
• Polarizability: 16.43746 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.047

Product Information

• Purity: 95%