4-(ethylamino)-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid

• ChemBase ID: 13633
• Molecular Formular: C10H15N5O3
• Molecular Mass: 253.2578
• Monoisotopic Mass: 253.11748937
• SMILES: n1c(nc(nc1C(=O)O)N1CCOCC1)NCC
• Canonical SMILES: CCNc1nc(nc(n1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C10H15N5O3/c1-2-11-9-12-7(8(16)17)13-10(14-9)15-3-5-18-6-4-15/h2-6H2,1H3,(H,16,17)(H,11,12,13,14)
• InChIKey: CVTXDUNENNGTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
• IUPAC Traditional name: 4-(ethylamino)-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
• Synonyms: 4-Ethylamino-6-morpholin-4-yl-[1,3,5]triazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03878485
• PubChem SID: 160976940
• PubChem CID: 1088145

CALCULATED PROPERTIES

• Acid pKa: -2.8654876
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1762941
• LogD (pH = 7.4): -1.8997588
• Log P: -1.1449276
• Molar Refractivity: 67.7762 cm^3
• Polarizability: 23.454468 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false