6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 14374
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C)C=O
• Canonical SMILES: O=Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h2H,1H3,(H2,7,8,10,11)
• InChIKey: VOXFLZILKSTBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carbaldehyde
• Synonyms: 6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde; 6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 24048-74-6
• MDL Number: MFCD01547574
• PubChem SID: 160977681
• PubChem CID: 327175

CALCULATED PROPERTIES

• Acid pKa: 9.503121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.224634
• LogD (pH = 7.4): -1.227964
• Log P: -1.2245915
• Molar Refractivity: 36.9373 cm^3
• Polarizability: 13.457842 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%