ChemDB: Chemical Search
Download
Chemical ID: 7455805
Chemical ID:
7455805
Name [?]:
6-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-3-(4-methoxyphenyl)-pyrimidine-2,4-dione
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3cc(c(c(c3)OC)O)OC)C(=NC2=O)O
InChi [?]:
InChI=1/C20H18N2O7/c1-27-13-6-4-12(5-7-13)22-19(25)14(18(24)21-20(22)26)8-11-9-15(28-2)17(23)16(10-11)29-3/h4-10,23H,1-3H3,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:1,21,24,5,7,4,8,13,19,15,14,6,3,12,18,16,17,25,10,27,26,9,22,29,11,28,2,20,23/E:(2,3)(4,5)(6,7)(9,10)(15,16)(28,29)/rA:29nCOCCCCCCNCOCCCCCCCCOCOOCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s16;s23;s12;d25;s9s26;d27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O7 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.0552 |
Area: | 578.042 |
Solvation: | -8.39583 |
Coulombic: | -87.1075 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.366 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|