4-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide

• ChemBase ID: 62286
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(ncc(c1C1OCCNC1)c1ccc(C(=O)N)cc1)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C1CNCCO1)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C17H21N5O2/c1-22(2)17-20-9-13(11-3-5-12(6-4-11)16(18)23)15(21-17)14-10-19-7-8-24-14/h3-6,9,14,19H,7-8,10H2,1-2H3,(H2,18,23)
• InChIKey: WFEAHQOGWLNUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide
• Synonyms: 4-(2-Dimethylamino-4-morpholin-2-yl-pyrimidin-5-yl)-benzamide

Database IDs

• MDL Number: MFCD19691400
• PubChem SID: 162028025
• PubChem CID: 66509790

CALCULATED PROPERTIES

• Acid pKa: 14.336103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4259471
• LogD (pH = 7.4): 0.3045521
• Log P: 0.9677076
• Molar Refractivity: 92.8571 cm^3
• Polarizability: 35.98956 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false