N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 129881
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1cccnc1N(CCN(C)C)Cc1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)CN(c1ncccn1)CCN(C)C
• InChI: InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
• InChIKey: GULNIHOSWFYMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: thonzylamine
• Synonyms: Thonzylamine

Database IDs

• CAS Number: 91-85-0
• PubChem SID: 162224167
• PubChem CID: 5457
• ATC CODE: D04AA01; R01AC06
• CHEMBL: 1623738
• Chemspider ID: 5258
• KEGG ID: D08587
• Unique Ingredient Identifier: R79646H5Z8
• Wikipedia Title: Thonzylamine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.54654944
• LogD (pH = 7.4): 1.1802075
• Log P: 2.4220116
• Molar Refractivity: 86.1918 cm^3
• Polarizability: 32.52332 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true