ChemDB: Chemical Search
Download
Chemical ID: 3943300
Chemical ID:
3943300
Name [?]:
2-(5-benzyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1c(c(nc(n1)SCC(=O)Nc2ccccc2C(F)(F)F)O)Cc3ccccc3
InChi [?]:
InChI=1/C21H18F3N3O2S/c1-13-15(11-14-7-3-2-4-8-14)19(29)27-20(25-13)30-12-18(28)26-17-10-6-5-9-16(17)21(22,23)24/h2-10H,11-12H2,1H3,(H,26,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,16,15,26,30,17,14,24,9,2,25,3,18,13,10,4,6,19,20,21,22,7,12,5,11,23,8/E:(3,4)(7,8)(22,23,24)/rA:30nCCCCNCNSCCONCCCCCCCFFFOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s4;s3;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18F3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4397 |
Area: | 619.413 |
Solvation: | -4.04565 |
Coulombic: | -68.6587 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|