Chemical ID: 5993915

Cc1ccccc1NC(=O)Nc2ccc(cc2)C3C(=C(N(C(=S)N3)C)C)C(=O)OCC(C)C
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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Descriptor Annotations

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