2-({[2-(dimethylamino)ethyl]amino}methyl)-3,4-dihydroquinazolin-4-one dihydrochloride

• ChemBase ID: 236206
• Molecular Formular: C13H20Cl2N4O
• Molecular Mass: 319.2301
• Monoisotopic Mass: 318.10141664
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNCc1nc2ccccc2c(=O)[nH]1)C.Cl.Cl
• InChI: InChI=1S/C13H18N4O.2ClH/c1-17(2)8-7-14-9-12-15-11-6-4-3-5-10(11)13(18)16-12;;/h3-6,14H,7-9H2,1-2H3,(H,15,16,18);2*1H
• InChIKey: ZFGSSDIKTWJAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)ethyl]amino}methyl)-3,4-dihydroquinazolin-4-one dihydrochloride
• IUPAC Traditional name: 2-({[2-(dimethylamino)ethyl]amino}methyl)-3H-quinazolin-4-one dihydrochloride
• Synonyms: 2-({[2-(dimethylamino)ethyl]amino}methyl)quinazolin-4(3H)-one dihydrochloride

Database IDs

• MDL Number: MFCD07288412
• PubChem SID: 164292116
• PubChem CID: 16245523

CALCULATED PROPERTIES

• Acid pKa: 9.715908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.711552
• LogD (pH = 7.4): -0.9961743
• Log P: 0.052271266
• Molar Refractivity: 73.5433 cm^3
• Polarizability: 27.23859 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.053

Product Information

• Purity: 95%
• Salt Data: 2HCl