propan-2-yl 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 280143
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: c12c(cc([nH]2)C(=O)OC(C)C)c(nc(n1)N)OC
• Canonical SMILES: COc1nc(N)nc2c1cc([nH]2)C(=O)OC(C)C
• InChI: InChI=1S/C11H14N4O3/c1-5(2)18-10(16)7-4-6-8(13-7)14-11(12)15-9(6)17-3/h4-5H,1-3H3,(H3,12,13,14,15)
• InChIKey: REXZHQVIHQDHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: isopropyl 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09040756
• PubChem SID: 180665674
• PubChem CID: 16228795

CALCULATED PROPERTIES

• Acid pKa: 7.989089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3611988
• LogD (pH = 7.4): 1.333934
• Log P: 1.4994669
• Molar Refractivity: 66.2547 cm^3
• Polarizability: 24.911587 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%