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Chemical ID: 5993996
Chemical ID:
5993996
Name [?]:
ethyl 4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3c(cccc3C)C)C(=O)OCC)C
InChi [?]:
InChI=1/C25H30N4O3S/c1-6-29-17(5)20(23(30)32-7-2)22(28-25(29)33)18-11-13-19(14-12-18)26-24(31)27-21-15(3)9-8-10-16(21)4/h8-14,22H,6-7H2,1-5H3,(H,28,33)(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,32,26,27,33,2,31,23,24,22,11,15,12,14,25,21,4,10,13,5,20,6,28,17,8,16,19,7,3,29,18,30,9/E:(3,4)(9,10)(11,12)(13,14)(15,16)/rA:33cCCNCCCNCSCCCCCCNCONCCCCCCCCCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s21;s5;d28;s28;s30;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.17 |
Area: | 685.577 |
Solvation: | -2.96941 |
Coulombic: | -73.9567 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.597 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.13 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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