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

• ChemBase ID: 13630
• Molecular Formular: C12H19N5O3
• Molecular Mass: 281.31096
• Monoisotopic Mass: 281.14878949
• SMILES: n1c(nc(nc1C(=O)O)N1CCOCC1)NC(C)(C)C
• Canonical SMILES: OC(=O)c1nc(nc(n1)NC(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C12H19N5O3/c1-12(2,3)16-10-13-8(9(18)19)14-11(15-10)17-4-6-20-7-5-17/h4-7H2,1-3H3,(H,18,19)(H,13,14,15,16)
• InChIKey: JYHIPRJWQJAKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 626223-45-8
• MDL Number: MFCD03878486
• PubChem SID: 160976937
• PubChem CID: 934204

CALCULATED PROPERTIES

• Acid pKa: -2.8894007
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.49672198
• LogD (pH = 7.4): -1.2752981
• Log P: -0.4612065
• Molar Refractivity: 76.8332 cm^3
• Polarizability: 27.093304 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