ethyl (2E)-3-[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enoate

• ChemBase ID: 65752
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: n1c(nc(c(c1)/C=C/C(=O)OCC)N)SC
• Canonical SMILES: CCOC(=O)/C=C/c1cnc(nc1N)SC
• InChI: InChI=1S/C10H13N3O2S/c1-3-15-8(14)5-4-7-6-12-10(16-2)13-9(7)11/h4-6H,3H2,1-2H3,(H2,11,12,13)/b5-4+
• InChIKey: MTNLADVXCOTFLC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[4-amino-2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enoate
• Synonyms: (E)-Ethyl 3-(4-amino-2-(methylthio)-pyrimidin-5-yl)acrylate

Database IDs

• CAS Number: 211244-80-3
• MDL Number: MFCD21648229
• PubChem SID: 162031491
• PubChem CID: 10633735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7120373
• LogD (pH = 7.4): 2.015303
• Log P: 2.021146
• Molar Refractivity: 66.9607 cm^3
• Polarizability: 24.420511 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%