Chemical ID: 4796796

COc1ccc(cc1OC)c2cncnc2c3ccc(cc3O)OCc4ccccc4
Chemical ID:
4796796
Name [?]:
5-benzyloxy-2-[5-(3,4-dimethoxyphenyl)pyrimidin-4-yl]-phenol
SMILES [?]:
COc1ccc(cc1OC)c2cncnc2c3ccc(cc3O)OCc4ccccc4
InChi [?]:
InChI=1/C25H22N2O4/c1-29-23-11-8-18(12-24(23)30-2)21-14-26-16-27-25(21)20-10-9-19(13-22(20)28)31-15-17-6-4-3-5-7-17/h3-14,16,28H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,29,28,30,27,31,5,19,18,4,7,21,12,25,14,26,6,20,17,11,22,3,8,16,13,15,23,2,9,24/E:(4,5)(6,7)/rA:31nCOCCCCCCOCCCNCNCCCCCCCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;d11s15;s16;s17;d18;s19;d20;d17s21;s22;s20;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H22N2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.92675
Area:637.614
Solvation:-8.0136
Coulombic:-48.7149
Bond Count [?]
All:34
Single:22
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:414.453
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.48
LogP (Chemaxon):4.42

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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