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Chemical ID: 5705300
Chemical ID:
5705300
Name [?]:
6-hydroxy-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILES [?]:
COc1ccc(cc1)CN2C(=O)C(=Cc3cc(c(c(c3)OC)O)OC)C(=NC2=O)O
InChi [?]:
InChI=1/C21H20N2O7/c1-28-14-6-4-12(5-7-14)11-23-20(26)15(19(25)22-21(23)27)8-13-9-16(29-2)18(24)17(10-13)30-3/h4-10,24H,11H2,1-3H3,(H,22,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,25,5,7,4,8,14,20,16,9,6,15,3,13,19,17,18,26,11,28,27,10,23,30,12,29,2,21,24/E:(2,3)(4,5)(6,7)(9,10)(16,17)(29,30)/rA:30nCOCCCCCCCNCOCCCCCCCCOCOOCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s17;s24;s13;d26;s10s27;d28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.91867 |
Area: | 603.865 |
Solvation: | -8.17797 |
Coulombic: | -88.4724 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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