4,6-dimethyl-5-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 35800
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(c(nc(nc1C)N)C)N1CCOCC1
• Canonical SMILES: Cc1nc(N)nc(c1N1CCOCC1)C
• InChI: InChI=1S/C10H16N4O/c1-7-9(8(2)13-10(11)12-7)14-3-5-15-6-4-14/h3-6H2,1-2H3,(H2,11,12,13)
• InChIKey: KNXQXPFXYYTSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-5-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-5-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 4,6-Dimethyl-5-morpholin-4-ylpyrimidin-2-amine

Database IDs

• CAS Number: 1119451-57-8
• MDL Number: MFCD12027400
• PubChem SID: 160999107
• PubChem CID: 25219810

CALCULATED PROPERTIES

• Acid pKa: 19.602196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20766999
• LogD (pH = 7.4): 0.047388706
• Log P: 0.05187927
• Molar Refractivity: 60.0548 cm^3
• Polarizability: 21.695719 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false