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Chemical ID: 5666542
Chemical ID:
5666542
Name [?]:
[2-(6-amino-1-isobutyl-3-methyl-2,4-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3,4-dimethylbenzoate
SMILES [?]:
Cc1ccc(cc1C)C(=O)OCC(=O)c2c(n(c(=O)n(c2=O)C)CC(C)C)N
InChi [?]:
InChI=1/C20H25N3O5/c1-11(2)9-23-17(21)16(18(25)22(5)20(23)27)15(24)10-28-19(26)14-7-6-12(3)13(4)8-14/h6-8,11H,9-10,21H2,1-5H3
InChi Info:
AuxInfo=1/0/N:26,27,1,8,23,3,4,6,24,12,25,2,7,5,13,15,16,21,9,18,28,20,17,14,22,10,19,11/E:(1,2)/rA:28nCCCCCCCCCOOCCOCCNCONCOCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s13;d15;s16;s17;d18;s18;s15s20;d21;s20;s17;s24;s25;s25;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6949 |
Area: | 603.584 |
Solvation: | -3.39471 |
Coulombic: | -79.6056 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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