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Chemical ID: 5993207
Chemical ID:
5993207
Name [?]:
isobutyl 1,6-dimethyl-2-thioxo-4-[4-[3-(trifluoromethyl)benzoyl]aminophenyl]-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)c3cccc(c3)C(F)(F)F)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H26F3N3O3S/c1-14(2)13-34-23(33)20-15(3)31(4)24(35)30-21(20)16-8-10-19(11-9-16)29-22(32)17-6-5-7-18(12-17)25(26,27)28/h5-12,14,21H,13H2,1-4H3,(H,29,32)(H,30,35)
InChi Info:
AuxInfo=1/1/N:34,35,1,9,21,20,22,11,15,12,14,24,32,33,2,10,19,23,13,3,4,17,29,6,25,26,27,28,16,5,8,18,30,31,7/E:(1,2)(8,9)(10,11)(26,27,28)/rA:35cCCCCNCSNCCCCCCCNCOCCCCCCCFFFCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s3;d29;s29;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26F3N3O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6975 |
Area: | 695.147 |
Solvation: | -3.68122 |
Coulombic: | -80.476 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.554 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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