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758722-01-9 | 5-benzyl-6-isobutyl-3-methylisothiazolo[5,4-d]pyrimidin-4(5H)-one
CAS No: 758722-01-9 Catalog No: AG01DJRN MDL No:MFCD26395701
Product Description
Catalog Number:
AG01DJRN
Chemical Name:
5-benzyl-6-isobutyl-3-methylisothiazolo[5,4-d]pyrimidin-4(5H)-one
CAS Number:
758722-01-9
Molecular Formula:
C17H19N3OS
Molecular Weight:
313.4173
MDL Number:
MFCD26395701
IUPAC Name:
5-benzyl-3-methyl-6-(2-methylpropyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
InChI:
InChI=1S/C17H19N3OS/c1-11(2)9-14-18-16-15(12(3)19-22-16)17(21)20(14)10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3
InChI Key:
QVSYYQZXUZVTJR-UHFFFAOYSA-N
SMILES:
CC(Cc1nc2snc(c2c(=O)n1Cc1ccccc1)C)C
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.125g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.419g/mol
Monoisotopic Mass:
313.125g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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