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STOCK3S-33909,ZINC01143740,EU-0014924, 6-(2,4-dimethylphenyl)-1,3-dime

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摘 要:STOCK3S-33909,ZINC01143740,EU-0014924, 6-(2,4-dimethylphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-e]pyrimidine-2,,4-dione,Canonical SMILES: CC1=CC(=C(C=C1)N2C=C3C(=C2C4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C,InChI: InChI=1/C22H21N3O2/c1-14-10-11-17(15(2)12-14)25-
[Synonyms]
STOCK3S-33909
ZINC01143740
EU-0014924

[Structure]
STOCK3S-33909,ZINC01143740,EU-0014924, 6-(2,4-dimethylphenyl)-1,3-dime

[ Properties Computed from Structure]
Molecular Weight359.42104 [g/mol]
Molecular FormulaC22H21N3O2
XLogP4.3
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass359.163377
MonoIsotopic Mass359.163377
Topological Polar Surface Area45.6
Heavy Atom Count27
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-(2,4-dimethylphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-e]pyrimidine-2,
4-dione
Canonical SMILES: CC1=CC(=C(C=C1)N2C=C3C(=C2C4=CC=CC=C4)C(=O)N(C(=O)N3C)C)C
InChI: InChI=1/C22H21N3O2/c1-14-10-11-17(15(2)12-14)25-13-18-19(20(25)16-8-6-5-
7-9-16)21(26)24(4)22(27)23(18)3/h5-13H,1-4H3

 
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