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192656-85-2 | 2(1H)-Pyrimidinone, 5-benzoyl-4-phenyl-1-(2-propen-1-yl)-, hydrate (2:1)
CAS No: 192656-85-2 Catalog No: AG002G6U MDL No:
Product Description
Catalog Number:
AG002G6U
Chemical Name:
2(1H)-Pyrimidinone, 5-benzoyl-4-phenyl-1-(2-propen-1-yl)-, hydrate (2:1)
CAS Number:
192656-85-2
Molecular Formula:
C40H34N4O5
Molecular Weight:
650.7218
IUPAC Name:
5-benzoyl-4-phenyl-1-prop-2-enylpyrimidin-2-one;hydrate
InChI:
InChI=1S/2C20H16N2O2.H2O/c2*1-2-13-22-14-17(19(23)16-11-7-4-8-12-16)18(21-20(22)24)15-9-5-3-6-10-15;/h2*2-12,14H,1,13H2;1H2
InChI Key:
ZRAGCZQQWOFODK-UHFFFAOYSA-N
SMILES:
C=CCn1cc(C(=O)c2ccccc2)c(nc1=O)c1ccccc1.C=CCn1cc(C(=O)c2ccccc2)c(nc1=O)c1ccccc1.O
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
650.253g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
650.735g/mol
Monoisotopic Mass:
650.253g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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