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847950-97-4 | Pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one,6-(2,6-dimethylphenyl)-2-(methylthio)-
CAS No: 847950-97-4 Catalog No: AG00G3PN MDL No:
Product Description
Catalog Number:
AG00G3PN
Chemical Name:
Pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one,6-(2,6-dimethylphenyl)-2-(methylthio)-
CAS Number:
847950-97-4
Molecular Formula:
C21H17N5OS
Molecular Weight:
387.4576
IUPAC Name:
9-(2,6-dimethylphenyl)-4-methylsulfanyl-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
InChI:
InChI=1S/C21H17N5OS/c1-12-7-6-8-13(2)17(12)26-19(27)14-11-22-20(28-3)24-18(14)25-16-10-5-4-9-15(16)23-21(25)26/h4-11H,1-3H3
InChI Key:
JLHUTAPHCYEYEL-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)n1c(n(c2=O)c2c(C)cccc2C)nc2c1cccc2
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.115g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
387.461g/mol
Monoisotopic Mass:
387.115g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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