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Chemical ID: 5993655
Chemical ID:
5993655
Name [?]:
isobutyl 4-[3-(2,4-dimethoxybenzoyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccc(cc3OC)OC)C(=O)OCC(C)C
InChi [?]:
InChI=1/C26H31N3O5S/c1-15(2)14-34-25(31)22-16(3)29(4)26(35)28-23(22)17-8-7-9-18(12-17)27-24(30)20-11-10-19(32-5)13-21(20)33-6/h7-13,15,23H,14H2,1-6H3,(H,27,30)(H,28,35)
InChi Info:
AuxInfo=1/1/N:34,35,1,9,28,26,12,11,13,21,20,15,23,32,33,2,10,14,22,19,24,3,4,17,29,6,16,5,8,18,30,27,25,31,7/E:(1,2)/rA:35cCCCCNCSNCCCCCCCNCOCCCCCCOCOCCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s25;s22;s27;s3;d29;s29;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7204 |
Area: | 711.777 |
Solvation: | -6.074 |
Coulombic: | -73.9377 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.608 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.25 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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