5-({8-[bis(2H3)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 157507
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: CN(c1c(cc(c2c1nccc2)Cc1cnc(nc1N)N)C)C
• Canonical SMILES: Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C
• InChI: InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
• InChIKey: AIOWJIMWVFWROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({8-[bis(^2H₃)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-({8-[bis(^2H₃)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: 5-{[8-(Dimethylamino-d6)-7-methyl-5-quinolinyl]methyl}-2,4-pyrimidinediamine; Baquiloprim-d6; 5-{[8-(二甲基氨基-d6)-7-甲基-5-喹啉基]甲基}-2,4-嘧啶二胺; 巴喹普林-d6

Database IDs

• CAS Number: 1228182-50-0
• MDL Number: MFCD16652584
• PubChem SID: 162251644
• PubChem CID: 71312530

CALCULATED PROPERTIES

• Acid pKa: 17.328985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2349517
• LogD (pH = 7.4): 2.34841
• Log P: 2.536041
• Molar Refractivity: 95.5109 cm^3
• Polarizability: 35.383293 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17D6H14N6

DETAILS

Sigma Aldrich - 32592

Legal Information
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