Chemical ID: 5705300

COc1ccc(cc1)CN2C(=O)C(=Cc3cc(c(c(c3)OC)O)OC)C(=NC2=O)O
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

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Descriptor Annotations

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