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

• ChemBase ID: 62193
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: n1c(ncc(c1C1CNCC1)c1cc(C(=O)N)ccc1)N(C)C.Cl
• Canonical SMILES: CN(c1ncc(c(n1)C1CNCC1)c1cccc(c1)C(=O)N)C.Cl
• InChI: InChI=1S/C17H21N5O.ClH/c1-22(2)17-20-10-14(15(21-17)13-6-7-19-9-13)11-4-3-5-12(8-11)16(18)23;/h3-5,8,10,13,19H,6-7,9H2,1-2H3,(H2,18,23);1H
• InChIKey: ICDABSBJEYJLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605829
• PubChem SID: 162027932
• PubChem CID: 71298577

CALCULATED PROPERTIES

• Acid pKa: 14.582238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9593993
• LogD (pH = 7.4): -1.7183316
• Log P: 1.2807178
• Molar Refractivity: 91.5796 cm^3
• Polarizability: 35.226696 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false