6-[(2-methoxyethyl)amino]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 296684
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: Cn1c(c(c(=O)n(c1=O)C)C=O)NCCOC
• Canonical SMILES: COCCNc1n(C)c(=O)n(c(=O)c1C=O)C
• InChI: InChI=1S/C10H15N3O4/c1-12-8(11-4-5-17-3)7(6-14)9(15)13(2)10(12)16/h6,11H,4-5H2,1-3H3
• InChIKey: FSURXRBHEILVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-methoxyethyl)amino]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-[(2-methoxyethyl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-(2-Methoxyethylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde; 6-[(2-甲氧基乙基)氨基]-1,3-二甲基-2,4-二羰基-1,2,3,4-四氢-5-嘧啶甲醛

Database IDs

• CAS Number: 1018301-05-7
• MDL Number: MFCD10007814
• PubChem SID: 180682215
• PubChem CID: 28468159

CALCULATED PROPERTIES

• Acid pKa: 19.794657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0949064
• LogD (pH = 7.4): -1.0949064
• Log P: -1.0949064
• Molar Refractivity: 69.6657 cm^3
• Polarizability: 22.643085 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-141°C

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: 96%