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Chemical ID: 5993918
Chemical ID:
5993918
Name [?]:
isobutyl 4-[4-[(2,3-dimethylphenyl)carbamoylamino]phenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
Cc1cccc(c1C)NC(=O)Nc2ccc(cc2)C3C(=C(N(C(=S)N3)C)C)C(=O)OCC(C)C
InChi [?]:
InChI=1/C26H32N4O3S/c1-15(2)14-33-24(31)22-18(5)30(6)26(34)29-23(22)19-10-12-20(13-11-19)27-25(32)28-21-9-7-8-16(3)17(21)4/h7-13,15,23H,14H2,1-6H3,(H,29,34)(H2,27,28,32)
InChi Info:
AuxInfo=1/1/N:33,34,1,8,27,26,4,3,5,15,17,14,18,31,32,2,7,21,16,13,6,20,19,28,10,23,12,9,25,22,29,11,30,24/E:(1,2)(10,11)(12,13)/rA:34cCCCCCCCCNCONCCCCCCCCCNCSNCCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s21;s22;d23;s19s23;s22;s21;s20;d28;s28;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N4O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7717 |
Area: | 705.665 |
Solvation: | -2.86988 |
Coulombic: | -74.656 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 480.623 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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