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Chemical ID: 4796796
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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