ChemDB: Chemical Search
Download
Chemical ID: 5993822
Chemical ID:
5993822
Name [?]:
methyl 1-ethyl-4-[3-[2-(4-fluorophenyl)acetyl]aminophenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Cc3ccc(cc3)F)C(=O)OC)C
InChi [?]:
InChI=1/C23H24FN3O3S/c1-4-27-14(2)20(22(29)30-3)21(26-23(27)31)16-6-5-7-18(13-16)25-19(28)12-15-8-10-17(24)11-9-15/h5-11,13,21H,4,12H2,1-3H3,(H,25,28)(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,31,30,2,12,11,13,21,25,22,24,19,15,4,20,10,23,14,17,5,6,27,8,26,16,7,3,18,28,29,9/E:(8,9)(10,11)/rA:31cCCNCCCNCSCCCCCCNCOCCCCCCCFCOOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s5;d27;s27;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24FN3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6442 |
Area: | 640.728 |
Solvation: | -4.37403 |
Coulombic: | -62.9933 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 441.519 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.74 |
LogP (Chemaxon): | 2.86 |
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 |
---|