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

• ChemBase ID: 270579
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: N1(C(=O)OCC)Cc2c(nc(nc2)N)CC1
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)cnc(n2)N
• InChI: InChI=1S/C10H14N4O2/c1-2-16-10(15)14-4-3-8-7(6-14)5-12-9(11)13-8/h5H,2-4,6H2,1H3,(H2,11,12,13)
• InChIKey: ZJEIWGDLUVWFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16615179
• PubChem SID: 164326489
• PubChem CID: 50988011

CALCULATED PROPERTIES

• Acid pKa: 16.48398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11237034
• LogD (pH = 7.4): 0.113680914
• Log P: 0.11369765
• Molar Refractivity: 59.2866 cm^3
• Polarizability: 21.95599 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%