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Chemical ID: 7453827
Chemical ID:
7453827
Name [?]:
5-[(4-azepan-1-ylphenyl)methylene]-6-hydroxy-3-(2,4,6-trimethylphenyl)-pyrimidine-2,4-dione
SMILES [?]:
Cc1cc(c(c(c1)C)N2C(=O)C(=Cc3ccc(cc3)N4CCCCCC4)C(=NC2=O)O)C
InChi [?]:
InChI=1/C26H29N3O3/c1-17-14-18(2)23(19(3)15-17)29-25(31)22(24(30)27-26(29)32)16-20-8-10-21(11-9-20)28-12-6-4-5-7-13-28/h8-11,14-16H,4-7,12-13H2,1-3H3,(H,27,30,32)
InChi Info:
AuxInfo=1/1/N:1,8,32,23,24,22,25,15,19,16,18,21,26,7,3,13,2,6,4,14,17,12,5,27,10,29,28,20,9,31,11,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)/rA:32nCCCCCCCCNCOCCCCCCCCNCCCCCCCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s23;s24;s20s25;s12;d27;s9s28;d29;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O3 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4267 |
Area: | 634.812 |
Solvation: | -3.44357 |
Coulombic: | -58.234 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.7 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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