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Chemical ID: 5993915
Chemical ID:
5993915
Name [?]:
isobutyl 1,6-dimethyl-4-[4-(o-tolylcarbamoylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
Cc1ccccc1NC(=O)Nc2ccc(cc2)C3C(=C(N(C(=S)N3)C)C)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H30N4O3S/c1-15(2)14-32-23(30)21-17(4)29(5)25(33)28-22(21)18-10-12-19(13-11-18)26-24(31)27-20-9-7-6-8-16(20)3/h6-13,15,22H,14H2,1-5H3,(H,28,33)(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:32,33,1,26,25,4,5,3,6,14,16,13,17,30,31,2,20,15,12,7,19,18,27,9,22,11,8,24,21,28,10,29,23/E:(1,2)(10,11)(12,13)/rA:33cCCCCCCCNCONCCCCCCCCCNCSNCCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s20;s21;d22;s18s22;s21;s20;s19;d27;s27;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5492 |
Area: | 695.683 |
Solvation: | -2.8429 |
Coulombic: | -74.8861 |
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): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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