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Chemical ID: 5994252
Chemical ID:
5994252
Name [?]:
isopropyl 1-ethyl-4-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3F)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C24H27FN4O3S/c1-5-29-15(4)20(22(30)32-14(2)3)21(28-24(29)33)16-9-8-10-17(13-16)26-23(31)27-19-12-7-6-11-18(19)25/h6-14,21H,5H2,1-4H3,(H,28,33)(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,2,23,22,12,11,13,24,21,15,30,4,10,14,25,20,5,6,27,17,8,26,16,19,7,3,28,18,29,9/E:(2,3)/rA:33cCCNCCCNCSCCCCCCNCONCCCCCCFCOOCCCC/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;s25;s5;d27;s27;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27FN4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5926 |
Area: | 670.07 |
Solvation: | -3.15911 |
Coulombic: | -78.8663 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 470.561 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.25 |
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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