ethyl 2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase ID: 60230
• Molecular Formular: C10H14N4O3
• Molecular Mass: 238.24316
• Monoisotopic Mass: 238.10659033
• SMILES: n1c(nc2c(c1O)CCN(C2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)nc(nc2O)N
• InChI: InChI=1S/C10H14N4O3/c1-2-17-10(16)14-4-3-6-7(5-14)12-9(11)13-8(6)15/h2-5H2,1H3,(H3,11,12,13,15)
• InChIKey: LVRFMGWNZXKKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-hydroxy-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• Synonyms: Ethyl 2-amino-4-hydroxy-5,8-dihydropyrido[3,4-d]-pyrimidine-7(6H)-carboxylate

Database IDs

• MDL Number: MFCD17069354
• PubChem SID: 162025971
• PubChem CID: 52991729

CALCULATED PROPERTIES

• Acid pKa: 12.695298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45620698
• LogD (pH = 7.4): 0.45623577
• Log P: 0.45623833
• Molar Refractivity: 61.6366 cm^3
• Polarizability: 22.619312 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false