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

• ChemBase ID: 118905
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1(c(=O)n(c(=O)c(c1N(C)C)C=O)C)C
• Canonical SMILES: O=Cc1c(N(C)C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C9H13N3O3/c1-10(2)7-6(5-13)8(14)12(4)9(15)11(7)3/h5H,1-4H3
• InChIKey: UUVPGWSRRJTGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-(dimethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-(dimethylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde; 6-Dimethylamino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde; 6-二甲基胺-1,3-二甲基-2,4-二氧-1,2,3,4-四氢嘧啶-5-甲醛

Database IDs

• CAS Number: 35824-92-1
• MDL Number: MFCD10007815
• PubChem SID: 162102991
• PubChem CID: 28468160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66488314
• LogD (pH = 7.4): -0.664883
• Log P: -0.664883
• Molar Refractivity: 63.9169 cm^3
• Polarizability: 20.070515 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C
• Partition Coefficient: -0.739

Safety Information

• 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: 95+%; 97%