ethyl 2-amino-4-propylpyrimidine-5-carboxylate

• ChemBase ID: 81666
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1c(ncc(c1CCC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnc(nc1CCC)N
• InChI: InChI=1S/C10H15N3O2/c1-3-5-8-7(9(14)15-4-2)6-12-10(11)13-8/h6H,3-5H2,1-2H3,(H2,11,12,13)
• InChIKey: QYDLUXLMZMKADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-propylpyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-propylpyrimidine-5-carboxylate
• Synonyms: Ethyl 2-amino-4-propylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 127957-83-9
• MDL Number: MFCD00052079
• PubChem SID: 162068785
• PubChem CID: 2777594

CALCULATED PROPERTIES

• Acid pKa: 15.534827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.535643
• LogD (pH = 7.4): 1.5363462
• Log P: 1.5363551
• Molar Refractivity: 57.962 cm^3
• Polarizability: 21.422268 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant