1-{4-methyl-2-[(4,6,8-trimethylquinazolin-2-yl)amino]pyrimidin-5-yl}ethan-1-one

• ChemBase ID: 61140
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nc2c(c(n1)C)cc(cc2C)C)Nc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)nc(n2)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H19N5O/c1-9-6-10(2)16-14(7-9)11(3)21-18(22-16)23-17-19-8-15(13(5)24)12(4)20-17/h6-8H,1-5H3,(H,19,20,21,22,23)
• InChIKey: KTYCKBHTOHVFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-2-[(4,6,8-trimethylquinazolin-2-yl)amino]pyrimidin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-methyl-2-[(4,6,8-trimethylquinazolin-2-yl)amino]pyrimidin-5-yl}ethanone
• Synonyms: 1-{4-Methyl-2-[(4,6,8-trimethylquinazolin-2-yl)-amino]pyrimidin-5-yl}ethanone

Database IDs

• MDL Number: MFCD08710194
• PubChem SID: 162026881
• PubChem CID: 16584498

CALCULATED PROPERTIES

• Acid pKa: 6.925321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1292577
• LogD (pH = 7.4): 2.57657
• Log P: 3.1462805
• Molar Refractivity: 93.5112 cm^3
• Polarizability: 35.78337 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false