8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 797504
• Molecular Formular: C20H17BrN6O2
• Molecular Mass: 453.29198
• Monoisotopic Mass: 452.05963581
• SMILES: c1(n(c2c(=O)n(c(=O)n(c2n1)C)Cc1nc2ccccc2c(n1)C)CC#CC)Br
• Canonical SMILES: CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C
• InChI: InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
• InChIKey: RCZJXCXNYGHNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• Synonyms: 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione; 8-BroMo-7-but-2-ynyl-3-Methyl-1-(4-Methyl-quinazolin-2-ylMethyl)-3,7-dihydro-purine-2,6-dione; 8-溴-7-(2-丁炔-1-基)-3,7-二氢-3-甲基-1-[(4-甲基-2-喹唑啉基)甲基]-1H-嘌呤-2,6-二酮

Database IDs

• CAS Number: 853029-57-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4281206
• LogD (pH = 7.4): 3.4282389
• Log P: 3.4282403
• Molar Refractivity: 111.9943 cm^3
• Polarizability: 42.23311 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%