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Chemical ID: 4635384
Chemical ID:
4635384
Name [?]:
5-(3-imidazol-1-ylpropylaminomethylene)-1-(2,4,6-trimethylphenyl)-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1cc(c(c(c1)C)N2C(=O)C(=CNCCCn3ccnc3)C(=O)NC2=O)C
InChi [?]:
InChI=1/C20H23N5O3/c1-13-9-14(2)17(15(3)10-13)25-19(27)16(18(26)23-20(25)28)11-21-5-4-7-24-8-6-22-12-24/h6,8-12,21H,4-5,7H2,1-3H3,(H,23,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,28,16,15,20,17,19,7,3,13,22,2,6,4,12,5,23,10,26,14,21,25,18,9,24,11,27/E:(2,3)(9,10)(14,15)/rA:28nCCCCCCCCNCOCCNCCCNCCNCCONCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;w12;s13;s14;s15;s16;s17;s18;d19;s20;s18d21;s12;d23;s23;s9s25;d26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9942 |
Area: | 610.575 |
Solvation: | -4.27016 |
Coulombic: | -68.4754 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.429 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.72 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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