Chemical ID: 7455805

COc1ccc(cc1)N2C(=O)C(=Cc3cc(c(c(c3)OC)O)OC)C(=NC2=O)O
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

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Descriptor Annotations

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