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Chemical ID: 4418971
Chemical ID:
4418971
Name [?]:
1-benzyl-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1cc(cc(c1O)OC)C=C2C(=O)NC(=O)N(C2=O)Cc3ccccc3
InChi [?]:
InChI=1/C20H18N2O6/c1-27-15-9-13(10-16(28-2)17(15)23)8-14-18(24)21-20(26)22(19(14)25)11-12-6-4-3-5-7-12/h3-10,23H,11H2,1-2H3,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:1,11,26,25,27,24,28,12,4,6,22,23,5,13,3,7,8,14,20,17,16,19,9,15,21,18,2,10/E:(1,2)(4,5)(6,7)(9,10)(15,16)(27,28)/rA:28nCOCCCCCCOOCCCCONCONCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;w12;s13;d14;s14;s16;d17;s17;s13s19;d20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14644 |
Area: | 567.011 |
Solvation: | -7.02885 |
Coulombic: | -79.0114 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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