ethyl 2,4-diaminopyrimidine-5-carboxylate

• ChemBase ID: 812331
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1(c(nc(nc1)N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)N
• InChI: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11)
• InChIKey: MANFWSKJPOXKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-diaminopyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-diaminopyrimidine-5-carboxylate
• Synonyms: ETHYL 2,4-DIAMINOPYRIMIDINE-5-CARBOXYLATE

Database IDs

• CAS Number: 15400-54-1

CALCULATED PROPERTIES

• Acid pKa: 15.583687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23231402
• LogD (pH = 7.4): 0.6652048
• Log P: 0.675412
• Molar Refractivity: 49.1565 cm^3
• Polarizability: 17.17486 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%