3-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide hydrochloride

• ChemBase ID: 62285
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1c(ncc(c1C1OCCNC1)c1cc(C(=O)N)ccc1)N(C)C.Cl
• Canonical SMILES: CN(c1ncc(c(n1)C1CNCCO1)c1cccc(c1)C(=O)N)C.Cl
• InChI: InChI=1S/C17H21N5O2.ClH/c1-22(2)17-20-9-13(11-4-3-5-12(8-11)16(18)23)15(21-17)14-10-19-6-7-24-14;/h3-5,8-9,14,19H,6-7,10H2,1-2H3,(H2,18,23);1H
• InChIKey: APWDPEIMHAWQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide hydrochloride
• IUPAC Traditional name: 3-[2-(dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl]benzamide hydrochloride
• Synonyms: 3-(2-Dimethylamino-4-morpholin-2-yl-pyrimidin-5-yl)-benzamide hydrochloride

Database IDs

• MDL Number: MFCD21605890
• PubChem SID: 162028024
• PubChem CID: 71298640

CALCULATED PROPERTIES

• Acid pKa: 14.567908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4268166
• LogD (pH = 7.4): 0.30376425
• Log P: 0.9677076
• Molar Refractivity: 92.8571 cm^3
• Polarizability: 35.989468 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