2,6-bis(morpholin-4-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 12350
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: c1(nc(cc(n1)N1CCOCC1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C13H18N4O4/c18-12(19)10-9-11(16-1-5-20-6-2-16)15-13(14-10)17-3-7-21-8-4-17/h9H,1-8H2,(H,18,19)
• InChIKey: PLTAUCRWFSTPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(morpholin-4-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-bis(morpholin-4-yl)pyrimidine-4-carboxylic acid
• Synonyms: 2,6-Dimorpholin-4-ylpyrimidine-4-carboxylic acid; 2,6-Di(morpholin-4-yl)pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 450368-32-8
• MDL Number: MFCD01765571
• PubChem SID: 160975657
• PubChem CID: 2761139

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.2623165
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.8822579
• LogD (pH = 7.4): -1.1047786
• Log P: -0.87954193
• Molar Refractivity: 76.8722 cm^3
• Polarizability: 27.957785 Å^3
• Polar Surface Area: 88.02 Å^2

PROPERTIES

Physical Property

• Melting Point: 224-227°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false