1,3-dimethyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 296696
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: CNc1c(c(=O)n(c(=O)n1C)C)C=O
• Canonical SMILES: CNc1c(C=O)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C8H11N3O3/c1-9-6-5(4-12)7(13)11(3)8(14)10(6)2/h4,9H,1-3H3
• InChIKey: LMOMYYSBGBBWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-4-(methylamino)-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 1,3-Dimethyl-6-methylamino-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde; 1,3-二甲基-6-甲基氨基-2,4-二羰基-1,2,3,4-四氢嘧啶-5-甲醛

Database IDs

• CAS Number: 89549-92-8
• MDL Number: MFCD10007818
• PubChem SID: 180682227
• PubChem CID: 13223304

CALCULATED PROPERTIES

• Acid pKa: 19.996452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.047931
• LogD (pH = 7.4): -1.047931
• Log P: -1.047931
• Molar Refractivity: 58.6222 cm^3
• Polarizability: 18.25164 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%