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Chemical ID: 5993670
Chemical ID:
5993670
Name [?]:
isobutyl 4-[3-(2-methoxybenzoyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccccc3OC)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H29N3O4S/c1-15(2)14-32-24(30)21-16(3)28(4)25(33)27-22(21)17-9-8-10-18(13-17)26-23(29)19-11-6-7-12-20(19)31-5/h6-13,15,22H,14H2,1-5H3,(H,26,29)(H,27,33)
InChi Info:
AuxInfo=1/1/N:32,33,1,9,26,21,22,12,11,13,20,23,15,30,31,2,10,14,19,24,3,4,17,27,6,16,5,8,18,28,25,29,7/E:(1,2)/rA:33cCCCCNCSNCCCCCCCNCOCCCCCCOCCOOCCCC/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;s3;d27;s27;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9925 |
Area: | 674.095 |
Solvation: | -4.85986 |
Coulombic: | -67.9463 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.582 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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