ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 89322
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: n1c(c(cnc1SC)C(=O)OCC)NCc1cc(c(cc1)OC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)SC
• InChI: InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
• InChIKey: WLOQDGSMJNYRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulphanyl)pyrimidine-5-carboxylate; 4-[(3-Chloro-4-methoxybenzyl)amino]-5-(ethoxycarbonyl)-2-(methylthio)pyrimidine; Ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylthio)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 330785-81-4
• PubChem SID: 162076202
• PubChem CID: 22025927

CALCULATED PROPERTIES

• Acid pKa: 15.264371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5905485
• LogD (pH = 7.4): 4.604919
• Log P: 4.605106
• Molar Refractivity: 98.589 cm^3
• Polarizability: 36.74868 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86°C

Safety Information

• Storage Warning: Harmful