methyl 3-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiophene-2-carboxylate

• ChemBase ID: 39703
• Molecular Formular: C11H7N3O4S
• Molecular Mass: 277.25598
• Monoisotopic Mass: 277.01572672
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C#N)c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1n1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H7N3O4S/c1-18-10(16)8-7(2-3-19-8)14-5-6(4-12)9(15)13-11(14)17/h2-3,5H,1H3,(H,13,15,17)
• InChIKey: DRBNOTRZKNVMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-cyano-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(5-cyano-2,4-dioxo-3H-pyrimidin-1-yl)thiophene-2-carboxylate
• Synonyms: Methyl 3-[5-cyano-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00172924
• PubChem SID: 161003010
• PubChem CID: 2822104

CALCULATED PROPERTIES

• Acid pKa: 1.6701353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1828499
• LogD (pH = 7.4): -1.1883138
• Log P: 0.7545605
• Molar Refractivity: 64.6124 cm^3
• Polarizability: 24.156315 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262 °C; 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%